4-(2-carboxyethyl)benzoic acid;3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid;2-chlorobenzoyl chloride;methyl 3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;methyl (3E)-3-hydroxyimino-1,2-dihydroindene-5-carboxylate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid

C100H94Cl4N4O24 — CID 172944026

IUPAC4-(2-carboxyethyl)benzoic acid;3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid;2-chlorobenzoyl chloride;methyl 3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;methyl (3E)-3-hydroxyimino-1,2-dihydroindene-5-carboxylate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid
SMILESCOC(=O)c1ccc2c(c1)/C(=N/O)CC2.COC(=O)c1ccc2c(c1)C(=O)CC2.COC(=O)c1ccc2c(c1)C(NC(=O)OC(C)(C)C)CC2.COC(=O)c1ccc2c(c1)C(NC(=O)c1ccccc1Cl)CC2.O=C(Cl)c1ccccc1Cl.O=C(O)CCc1ccc(C(=O)O)cc1.O=C(O)c1ccc2c(c1)C(=O)CC2.O=C(O)c1ccc2c(c1)C(NC(=O)c1ccccc1Cl)CC2
InChIInChI=1S/C18H16ClNO3.C17H14ClNO3.C16H21NO4.C11H11NO3.C11H10O3.C10H10O4.C10H8O3.C7H4Cl2O/c1-23-18(22)12-7-6-11-8-9-16(14(11)10-12)20-17(21)13-4-2-3-5-15(13)19;18-14-4-2-1-3-12(14)16(20)19-15-8-7-10-5-6-11(17(21)22)9-13(10)15;1-16(2,3)21-15(19)17-13-8-7-10-5-6-11(9-12(10)13)14(18)20-4;1-15-11(13)8-3-2-7-4-5-10(12-14)9(7)6-8;1-14-11(13)8-3-2-7-4-5-10(12)9(7)6-8;11-9(12)6-3-7-1-4-8(5-2-7)10(13)14;11-9-4-3-6-1-2-7(10(12)13)5-8(6)9;8-6-4-2-1-3-5(6)7(9)10/h2-7,10,16H,8-9H2,1H3,(H,20,21);1-6,9,15H,7-8H2,(H,19,20)(H,21,22);5-6,9,13H,7-8H2,1-4H3,(H,17,19);2-3,6,14H,4-5H2,1H3;2-3,6H,4-5H2,1H3;1-2,4-5H,3,6H2,(H,11,12)(H,13,14);1-2,5H,3-4H2,(H,12,13);1-4H/b;;;12-10+;;;;
InChIKeyBQZPBOQGHDQGNA-ZSGZEHLESA-N
MW1877.67 g/mol
LogP18.82
Rot. Bonds16

About 4-(2-carboxyethyl)benzoic acid;3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid;2-chlorobenzoyl chloride;methyl 3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;methyl (3E)-3-hydroxyimino-1,2-dihydroindene-5-carboxylate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid

4-(2-carboxyethyl)benzoic acid;3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid;2-chlorobenzoyl chloride;methyl 3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;methyl (3E)-3-hydroxyimino-1,2-dihydroindene-5-carboxylate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid (PubChem CID 172944026) has the molecular formula C100H94Cl4N4O24 and a molecular weight of 1877.67 g/mol. Its IUPAC name is 4-(2-carboxyethyl)benzoic acid;3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid;2-chlorobenzoyl chloride;methyl 3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;methyl (3E)-3-hydroxyimino-1,2-dihydroindene-5-carboxylate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid.

Molecular Properties

Compound Name4-(2-carboxyethyl)benzoic acid;3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid;2-chlorobenzoyl chloride;methyl 3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;methyl (3E)-3-hydroxyimino-1,2-dihydroindene-5-carboxylate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid
PubChem CID172944026
Molecular FormulaC100H94Cl4N4O24
Molecular Weight1877.67 g/mol
Exact Mass1874.50
IUPAC Name4-(2-carboxyethyl)benzoic acid;3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid;2-chlorobenzoyl chloride;methyl 3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;methyl (3E)-3-hydroxyimino-1,2-dihydroindene-5-carboxylate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid
SMILESCOC(=O)c1ccc2c(c1)/C(=N/O)CC2.COC(=O)c1ccc2c(c1)C(=O)CC2.COC(=O)c1ccc2c(c1)C(NC(=O)OC(C)(C)C)CC2.COC(=O)c1ccc2c(c1)C(NC(=O)c1ccccc1Cl)CC2.O=C(Cl)c1ccccc1Cl.O=C(O)CCc1ccc(C(=O)O)cc1.O=C(O)c1ccc2c(c1)C(=O)CC2.O=C(O)c1ccc2c(c1)C(NC(=O)c1ccccc1Cl)CC2
InChIInChI=1S/C18H16ClNO3.C17H14ClNO3.C16H21NO4.C11H11NO3.C11H10O3.C10H10O4.C10H8O3.C7H4Cl2O/c1-23-18(22)12-7-6-11-8-9-16(14(11)10-12)20-17(21)13-4-2-3-5-15(13)19;18-14-4-2-1-3-12(14)16(20)19-15-8-7-10-5-6-11(17(21)22)9-13(10)15;1-16(2,3)21-15(19)17-13-8-7-10-5-6-11(9-12(10)13)14(18)20-4;1-15-11(13)8-3-2-7-4-5-10(12-14)9(7)6-8;1-14-11(13)8-3-2-7-4-5-10(12)9(7)6-8;11-9(12)6-3-7-1-4-8(5-2-7)10(13)14;11-9-4-3-6-1-2-7(10(12)13)5-8(6)9;8-6-4-2-1-3-5(6)7(9)10/h2-7,10,16H,8-9H2,1H3,(H,20,21);1-6,9,15H,7-8H2,(H,19,20)(H,21,22);5-6,9,13H,7-8H2,1-4H3,(H,17,19);2-3,6,14H,4-5H2,1H3;2-3,6H,4-5H2,1H3;1-2,4-5H,3,6H2,(H,11,12)(H,13,14);1-2,5H,3-4H2,(H,12,13);1-4H/b;;;12-10+;;;;
InChIKeyBQZPBOQGHDQGNA-ZSGZEHLESA-N
XLogP18.82
TPSA434.73 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds16
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001877.67
LogP ≤ 518.82
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(2-carboxyethyl)benzoic acid;3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid;2-chlorobenzoyl chloride;methyl 3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;methyl (3E)-3-hydroxyimino-1,2-dihydroindene-5-carboxylate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-carboxyethyl)benzoic acid;3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid;2-chlorobenzoyl chloride;methyl 3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;methyl (3E)-3-hydroxyimino-1,2-dihydroindene-5-carboxylate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid?
The IUPAC name of 4-(2-carboxyethyl)benzoic acid;3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid;2-chlorobenzoyl chloride;methyl 3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;methyl (3E)-3-hydroxyimino-1,2-dihydroindene-5-carboxylate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid (CID 172944026) is 4-(2-carboxyethyl)benzoic acid;3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid;2-chlorobenzoyl chloride;methyl 3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;methyl (3E)-3-hydroxyimino-1,2-dihydroindene-5-carboxylate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid.
What is the SMILES notation for 4-(2-carboxyethyl)benzoic acid;3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid;2-chlorobenzoyl chloride;methyl 3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;methyl (3E)-3-hydroxyimino-1,2-dihydroindene-5-carboxylate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid?
The canonical SMILES for 4-(2-carboxyethyl)benzoic acid;3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid;2-chlorobenzoyl chloride;methyl 3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;methyl (3E)-3-hydroxyimino-1,2-dihydroindene-5-carboxylate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid is COC(=O)c1ccc2c(c1)/C(=N/O)CC2.COC(=O)c1ccc2c(c1)C(=O)CC2.COC(=O)c1ccc2c(c1)C(NC(=O)OC(C)(C)C)CC2.COC(=O)c1ccc2c(c1)C(NC(=O)c1ccccc1Cl)CC2.O=C(Cl)c1ccccc1Cl.O=C(O)CCc1ccc(C(=O)O)cc1.O=C(O)c1ccc2c(c1)C(=O)CC2.O=C(O)c1ccc2c(c1)C(NC(=O)c1ccccc1Cl)CC2.
What is the InChIKey of 4-(2-carboxyethyl)benzoic acid;3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid;2-chlorobenzoyl chloride;methyl 3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;methyl (3E)-3-hydroxyimino-1,2-dihydroindene-5-carboxylate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid?
The InChIKey is BQZPBOQGHDQGNA-ZSGZEHLESA-N. The full InChI is InChI=1S/C18H16ClNO3.C17H14ClNO3.C16H21NO4.C11H11NO3.C11H10O3.C10H10O4.C10H8O3.C7H4Cl2O/c1-23-18(22)12-7-6-11-8-9-16(14(11)10-12)20-17(21)13-4-2-3-5-15(13)19;18-14-4-2-1-3-12(14)16(20)19-15-8-7-10-5-6-11(17(21)22)9-13(10)15;1-16(2,3)21-15(19)17-13-8-7-10-5-6-11(9-12(10)13)14(18)20-4;1-15-11(13)8-3-2-7-4-5-10(12-14)9(7)6-8;1-14-11(13)8-3-2-7-4-5-10(12)9(7)6-8;11-9(12)6-3-7-1-4-8(5-2-7)10(13)14;11-9-4-3-6-1-2-7(10(12)13)5-8(6)9;8-6-4-2-1-3-5(6)7(9)10/h2-7,10,16H,8-9H2,1H3,(H,20,21);1-6,9,15H,7-8H2,(H,19,20)(H,21,22);5-6,9,13H,7-8H2,1-4H3,(H,17,19);2-3,6,14H,4-5H2,1H3;2-3,6H,4-5H2,1H3;1-2,4-5H,3,6H2,(H,11,12)(H,13,14);1-2,5H,3-4H2,(H,12,13);1-4H/b;;;12-10+;;;;.
What are the key properties of 4-(2-carboxyethyl)benzoic acid;3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid;2-chlorobenzoyl chloride;methyl 3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;methyl (3E)-3-hydroxyimino-1,2-dihydroindene-5-carboxylate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid?
4-(2-carboxyethyl)benzoic acid;3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid;2-chlorobenzoyl chloride;methyl 3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;methyl (3E)-3-hydroxyimino-1,2-dihydroindene-5-carboxylate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid has a molecular weight of 1877.67 g/mol, XLogP of 18.82, 16 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carboxyethyl)benzoic acid;3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid;2-chlorobenzoyl chloride;methyl 3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;methyl (3E)-3-hydroxyimino-1,2-dihydroindene-5-carboxylate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid is sourced from PubChem (CID 172944026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).