4-chloro-2,3-dihydroinden-1-one;4-[(4-chloro-2,3-dihydro-1H-inden-1-yl)methyl]-2-methylidene-1,3-dihydroimidazole;(E)-3-(2-chlorophenyl)prop-2-enoic acid;ethyl 2-(4-chloro-2,3-dihydro-1H-inden-1-yl)acetate

C45H44Cl4N2O5 — CID 160670514

IUPAC4-chloro-2,3-dihydroinden-1-one;4-[(4-chloro-2,3-dihydro-1H-inden-1-yl)methyl]-2-methylidene-1,3-dihydroimidazole;(E)-3-(2-chlorophenyl)prop-2-enoic acid;ethyl 2-(4-chloro-2,3-dihydro-1H-inden-1-yl)acetate
SMILESC=C1NC=C(CC2CCc3c(Cl)cccc32)N1.CCOC(=O)CC1CCc2c(Cl)cccc21.O=C(O)/C=C/c1ccccc1Cl.O=C1CCc2c(Cl)cccc21
InChIInChI=1S/C14H15ClN2.C13H15ClO2.C9H7ClO2.C9H7ClO/c1-9-16-8-11(17-9)7-10-5-6-13-12(10)3-2-4-14(13)15;1-2-16-13(15)8-9-6-7-11-10(9)4-3-5-12(11)14;10-8-4-2-1-3-7(8)5-6-9(11)12;10-8-3-1-2-7-6(8)4-5-9(7)11/h2-4,8,10,16-17H,1,5-7H2;3-5,9H,2,6-8H2,1H3;1-6H,(H,11,12);1-3H,4-5H2/b;;6-5+;
InChIKeyRMWHBRUXTLUXHQ-NNDYSKATSA-N
MW834.67 g/mol
LogP11.49
Rot. Bonds7

About 4-chloro-2,3-dihydroinden-1-one;4-[(4-chloro-2,3-dihydro-1H-inden-1-yl)methyl]-2-methylidene-1,3-dihydroimidazole;(E)-3-(2-chlorophenyl)prop-2-enoic acid;ethyl 2-(4-chloro-2,3-dihydro-1H-inden-1-yl)acetate

4-chloro-2,3-dihydroinden-1-one;4-[(4-chloro-2,3-dihydro-1H-inden-1-yl)methyl]-2-methylidene-1,3-dihydroimidazole;(E)-3-(2-chlorophenyl)prop-2-enoic acid;ethyl 2-(4-chloro-2,3-dihydro-1H-inden-1-yl)acetate (PubChem CID 160670514) has the molecular formula C45H44Cl4N2O5 and a molecular weight of 834.67 g/mol. Its IUPAC name is 4-chloro-2,3-dihydroinden-1-one;4-[(4-chloro-2,3-dihydro-1H-inden-1-yl)methyl]-2-methylidene-1,3-dihydroimidazole;(E)-3-(2-chlorophenyl)prop-2-enoic acid;ethyl 2-(4-chloro-2,3-dihydro-1H-inden-1-yl)acetate.

Molecular Properties

Compound Name4-chloro-2,3-dihydroinden-1-one;4-[(4-chloro-2,3-dihydro-1H-inden-1-yl)methyl]-2-methylidene-1,3-dihydroimidazole;(E)-3-(2-chlorophenyl)prop-2-enoic acid;ethyl 2-(4-chloro-2,3-dihydro-1H-inden-1-yl)acetate
PubChem CID160670514
Molecular FormulaC45H44Cl4N2O5
Molecular Weight834.67 g/mol
Exact Mass832.20
IUPAC Name4-chloro-2,3-dihydroinden-1-one;4-[(4-chloro-2,3-dihydro-1H-inden-1-yl)methyl]-2-methylidene-1,3-dihydroimidazole;(E)-3-(2-chlorophenyl)prop-2-enoic acid;ethyl 2-(4-chloro-2,3-dihydro-1H-inden-1-yl)acetate
SMILESC=C1NC=C(CC2CCc3c(Cl)cccc32)N1.CCOC(=O)CC1CCc2c(Cl)cccc21.O=C(O)/C=C/c1ccccc1Cl.O=C1CCc2c(Cl)cccc21
InChIInChI=1S/C14H15ClN2.C13H15ClO2.C9H7ClO2.C9H7ClO/c1-9-16-8-11(17-9)7-10-5-6-13-12(10)3-2-4-14(13)15;1-2-16-13(15)8-9-6-7-11-10(9)4-3-5-12(11)14;10-8-4-2-1-3-7(8)5-6-9(11)12;10-8-3-1-2-7-6(8)4-5-9(7)11/h2-4,8,10,16-17H,1,5-7H2;3-5,9H,2,6-8H2,1H3;1-6H,(H,11,12);1-3H,4-5H2/b;;6-5+;
InChIKeyRMWHBRUXTLUXHQ-NNDYSKATSA-N
XLogP11.49
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.67
LogP ≤ 511.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-chloro-2,3-dihydroinden-1-one;4-[(4-chloro-2,3-dihydro-1H-inden-1-yl)methyl]-2-methylidene-1,3-dihydroimidazole;(E)-3-(2-chlorophenyl)prop-2-enoic acid;ethyl 2-(4-chloro-2,3-dihydro-1H-inden-1-yl)acetate with MolForge

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Related Compounds

4-chloro-2,3-dihydroinden-1-one;4-[(4-chloro-2,3-dihydro-1H-inden-1-yl)methyl]-1,3-dihydroimidazol-2-one;(E)-3-(2-chlorophenyl)prop-2-enoic acid;ethyl 2-(4-chloro-2,3-dihydro-1H-inden-1-yl)acetate
CID 158173028
4-chloro-2,3-dihydroinden-1-one;4-[(4-chloro-2,3-dihydro-1H-inden-1-yl)methyl]-1,3-dihydroimidazole-2-thione;(E)-3-(2-chlorophenyl)prop-2-enoic acid;ethyl 2-(4-chloro-2,3-dihydro-1H-inden-1-yl)acetate
CID 158948067
4-(4-chloro-2,3-dihydro-1H-inden-2-yl)-1,3-dihydroimidazole-2-thione;methyl 4-chloro-2,3-dihydro-1H-indene-2-carboxylate;(E)-3-(2-methylphenyl)prop-2-enoic acid
CID 160596943
4-(4-chloro-2,3-dihydro-1H-inden-2-yl)-1,3-dihydroimidazole-2-thione;(E)-3-(2-chlorophenyl)prop-2-enoic acid;methyl 4-chloro-2,3-dihydro-1H-indene-2-carboxylate
CID 161733388
4-chloro-2,3-dihydroinden-1-one;4-[(4-chloro-2,3-dihydro-1H-inden-1-yl)methyl]-1,3-dihydropyrrole-2-thione;(E)-3-(2-chlorophenyl)prop-2-enoic acid;ethyl 2-(4-chloro-2,3-dihydro-1H-inden-1-yl)acetate
CID 162207695

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,3-dihydroinden-1-one;4-[(4-chloro-2,3-dihydro-1H-inden-1-yl)methyl]-2-methylidene-1,3-dihydroimidazole;(E)-3-(2-chlorophenyl)prop-2-enoic acid;ethyl 2-(4-chloro-2,3-dihydro-1H-inden-1-yl)acetate?
The IUPAC name of 4-chloro-2,3-dihydroinden-1-one;4-[(4-chloro-2,3-dihydro-1H-inden-1-yl)methyl]-2-methylidene-1,3-dihydroimidazole;(E)-3-(2-chlorophenyl)prop-2-enoic acid;ethyl 2-(4-chloro-2,3-dihydro-1H-inden-1-yl)acetate (CID 160670514) is 4-chloro-2,3-dihydroinden-1-one;4-[(4-chloro-2,3-dihydro-1H-inden-1-yl)methyl]-2-methylidene-1,3-dihydroimidazole;(E)-3-(2-chlorophenyl)prop-2-enoic acid;ethyl 2-(4-chloro-2,3-dihydro-1H-inden-1-yl)acetate.
What is the SMILES notation for 4-chloro-2,3-dihydroinden-1-one;4-[(4-chloro-2,3-dihydro-1H-inden-1-yl)methyl]-2-methylidene-1,3-dihydroimidazole;(E)-3-(2-chlorophenyl)prop-2-enoic acid;ethyl 2-(4-chloro-2,3-dihydro-1H-inden-1-yl)acetate?
The canonical SMILES for 4-chloro-2,3-dihydroinden-1-one;4-[(4-chloro-2,3-dihydro-1H-inden-1-yl)methyl]-2-methylidene-1,3-dihydroimidazole;(E)-3-(2-chlorophenyl)prop-2-enoic acid;ethyl 2-(4-chloro-2,3-dihydro-1H-inden-1-yl)acetate is C=C1NC=C(CC2CCc3c(Cl)cccc32)N1.CCOC(=O)CC1CCc2c(Cl)cccc21.O=C(O)/C=C/c1ccccc1Cl.O=C1CCc2c(Cl)cccc21.
What is the InChIKey of 4-chloro-2,3-dihydroinden-1-one;4-[(4-chloro-2,3-dihydro-1H-inden-1-yl)methyl]-2-methylidene-1,3-dihydroimidazole;(E)-3-(2-chlorophenyl)prop-2-enoic acid;ethyl 2-(4-chloro-2,3-dihydro-1H-inden-1-yl)acetate?
The InChIKey is RMWHBRUXTLUXHQ-NNDYSKATSA-N. The full InChI is InChI=1S/C14H15ClN2.C13H15ClO2.C9H7ClO2.C9H7ClO/c1-9-16-8-11(17-9)7-10-5-6-13-12(10)3-2-4-14(13)15;1-2-16-13(15)8-9-6-7-11-10(9)4-3-5-12(11)14;10-8-4-2-1-3-7(8)5-6-9(11)12;10-8-3-1-2-7-6(8)4-5-9(7)11/h2-4,8,10,16-17H,1,5-7H2;3-5,9H,2,6-8H2,1H3;1-6H,(H,11,12);1-3H,4-5H2/b;;6-5+;.
What are the key properties of 4-chloro-2,3-dihydroinden-1-one;4-[(4-chloro-2,3-dihydro-1H-inden-1-yl)methyl]-2-methylidene-1,3-dihydroimidazole;(E)-3-(2-chlorophenyl)prop-2-enoic acid;ethyl 2-(4-chloro-2,3-dihydro-1H-inden-1-yl)acetate?
4-chloro-2,3-dihydroinden-1-one;4-[(4-chloro-2,3-dihydro-1H-inden-1-yl)methyl]-2-methylidene-1,3-dihydroimidazole;(E)-3-(2-chlorophenyl)prop-2-enoic acid;ethyl 2-(4-chloro-2,3-dihydro-1H-inden-1-yl)acetate has a molecular weight of 834.67 g/mol, XLogP of 11.49, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,3-dihydroinden-1-one;4-[(4-chloro-2,3-dihydro-1H-inden-1-yl)methyl]-2-methylidene-1,3-dihydroimidazole;(E)-3-(2-chlorophenyl)prop-2-enoic acid;ethyl 2-(4-chloro-2,3-dihydro-1H-inden-1-yl)acetate is sourced from PubChem (CID 160670514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).