5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylic acid;methyl 5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate

C39H38Cl2N2O6 — CID 162002147

IUPAC5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylic acid;methyl 5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(NC(=O)c1ccccc1Cl)CCCC2.O=C(O)c1ccc2c(c1)C(NC(=O)c1ccccc1Cl)CCCC2
InChIInChI=1S/C20H20ClNO3.C19H18ClNO3/c1-25-20(24)14-11-10-13-6-2-5-9-18(16(13)12-14)22-19(23)15-7-3-4-8-17(15)21;20-16-7-3-2-6-14(16)18(22)21-17-8-4-1-5-12-9-10-13(19(23)24)11-15(12)17/h3-4,7-8,10-12,18H,2,5-6,9H2,1H3,(H,22,23);2-3,6-7,9-11,17H,1,4-5,8H2,(H,21,22)(H,23,24)
InChIKeyYSIWUWIZAMYPNS-UHFFFAOYSA-N
MW701.65 g/mol
LogP8.56
Rot. Bonds6

About 5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylic acid;methyl 5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate

5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylic acid;methyl 5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate (PubChem CID 162002147) has the molecular formula C39H38Cl2N2O6 and a molecular weight of 701.65 g/mol. Its IUPAC name is 5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylic acid;methyl 5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate.

Molecular Properties

Compound Name5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylic acid;methyl 5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate
PubChem CID162002147
Molecular FormulaC39H38Cl2N2O6
Molecular Weight701.65 g/mol
Exact Mass700.21
IUPAC Name5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylic acid;methyl 5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(NC(=O)c1ccccc1Cl)CCCC2.O=C(O)c1ccc2c(c1)C(NC(=O)c1ccccc1Cl)CCCC2
InChIInChI=1S/C20H20ClNO3.C19H18ClNO3/c1-25-20(24)14-11-10-13-6-2-5-9-18(16(13)12-14)22-19(23)15-7-3-4-8-17(15)21;20-16-7-3-2-6-14(16)18(22)21-17-8-4-1-5-12-9-10-13(19(23)24)11-15(12)17/h3-4,7-8,10-12,18H,2,5-6,9H2,1H3,(H,22,23);2-3,6-7,9-11,17H,1,4-5,8H2,(H,21,22)(H,23,24)
InChIKeyYSIWUWIZAMYPNS-UHFFFAOYSA-N
XLogP8.56
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.65
LogP ≤ 58.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylic acid;methyl 5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (8R)-8-[(2-chlorobenzoyl)amino]-3-fluoro-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 59505622
Methyl 8-[(2-chlorobenzoyl)amino]-3-fluoro-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 67546880
carbanide;methyl 3-amino-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;2,2,2-trifluoroacetic acid;hydroiodide
CID 157487766
methyl 3-amino-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;2,2,2-trifluoroacetic acid;hydroiodide
CID 161227025
Methyl 2-chloro-4-(1-naphthalen-1-ylethylcarbamoyl)benzoate
CID 23560774
(R)-2-chloro-4-[[1-(naphthalen-1-yl)ethylamino]carbonyl]benzoic acid methyl ester
CID 59038461
5-[2-[[[2-Chloro-4-(4-chlorophenyl)benzoyl]amino]methyl]phenyl]-2-methylbenzoic acid
CID 59219007
methyl 2-{[(3R)-3-(1-(6-chloro-3'-ethyl-2-biphenylyl)-1-hydroxy-4-{[(methyloxy)carbonyl]amino}butyl)-1-piperidinyl]carbonyl}-5-[(methylamino)methyl]benzoate
CID 59404643
(8S)-8-[(2-chloro-benzoyl)amino]-5,6,7,8-tetrahydro-naphthalene-2-carboxylic acid methyl ester
CID 59505254
(8S)-8-[(2-Chloro-benzoyl)amino]-5,6,7,8-tetrahydro-naphthalene-2-carboxylic acid
CID 59505298
(8R)-8-[(2-Chloro-benzoyl)amino]-5,6,7,8-tetrahydro-naphthalene-2-carboxylic acid
CID 59505429
(8R)-8-[(2-chloro-benzoyl)amino]-5,6,7,8-tetrahydro-naphthalene-2-carboxylic acid methyl ester
CID 59505540

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylic acid;methyl 5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate?
The IUPAC name of 5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylic acid;methyl 5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate (CID 162002147) is 5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylic acid;methyl 5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate.
What is the SMILES notation for 5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylic acid;methyl 5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate?
The canonical SMILES for 5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylic acid;methyl 5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate is COC(=O)c1ccc2c(c1)C(NC(=O)c1ccccc1Cl)CCCC2.O=C(O)c1ccc2c(c1)C(NC(=O)c1ccccc1Cl)CCCC2.
What is the InChIKey of 5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylic acid;methyl 5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate?
The InChIKey is YSIWUWIZAMYPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO3.C19H18ClNO3/c1-25-20(24)14-11-10-13-6-2-5-9-18(16(13)12-14)22-19(23)15-7-3-4-8-17(15)21;20-16-7-3-2-6-14(16)18(22)21-17-8-4-1-5-12-9-10-13(19(23)24)11-15(12)17/h3-4,7-8,10-12,18H,2,5-6,9H2,1H3,(H,22,23);2-3,6-7,9-11,17H,1,4-5,8H2,(H,21,22)(H,23,24).
What are the key properties of 5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylic acid;methyl 5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate?
5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylic acid;methyl 5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate has a molecular weight of 701.65 g/mol, XLogP of 8.56, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylic acid;methyl 5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate is sourced from PubChem (CID 162002147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).