4-[3-(15-chloro-4,8-dioxospiro[5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-2-oxo-4-phenylbutyl]benzoic acid

C34H28ClNO5 — CID 158221116

IUPAC4-[3-(15-chloro-4,8-dioxospiro[5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-2-oxo-4-phenylbutyl]benzoic acid
SMILESO=C(O)c1ccc(CC(=O)C(Cc2ccccc2)n2cc3c(cc2=O)-c2cc(Cl)ccc2CC2(CC2)CC3=O)cc1
InChIInChI=1S/C34H28ClNO5/c35-25-11-10-24-18-34(12-13-34)19-31(38)28-20-36(32(39)17-27(28)26(24)16-25)29(14-21-4-2-1-3-5-21)30(37)15-22-6-8-23(9-7-22)33(40)41/h1-11,16-17,20,29H,12-15,18-19H2,(H,40,41)
InChIKeyGDGFZHUPDBSXJO-UHFFFAOYSA-N
MW566.05 g/mol
LogP6.37
Rot. Bonds7

About 4-[3-(15-chloro-4,8-dioxospiro[5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-2-oxo-4-phenylbutyl]benzoic acid

4-[3-(15-chloro-4,8-dioxospiro[5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-2-oxo-4-phenylbutyl]benzoic acid (PubChem CID 158221116) has the molecular formula C34H28ClNO5 and a molecular weight of 566.05 g/mol. Its IUPAC name is 4-[3-(15-chloro-4,8-dioxospiro[5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-2-oxo-4-phenylbutyl]benzoic acid.

Molecular Properties

Compound Name4-[3-(15-chloro-4,8-dioxospiro[5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-2-oxo-4-phenylbutyl]benzoic acid
PubChem CID158221116
Molecular FormulaC34H28ClNO5
Molecular Weight566.05 g/mol
Exact Mass565.17
IUPAC Name4-[3-(15-chloro-4,8-dioxospiro[5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-2-oxo-4-phenylbutyl]benzoic acid
SMILESO=C(O)c1ccc(CC(=O)C(Cc2ccccc2)n2cc3c(cc2=O)-c2cc(Cl)ccc2CC2(CC2)CC3=O)cc1
InChIInChI=1S/C34H28ClNO5/c35-25-11-10-24-18-34(12-13-34)19-31(38)28-20-36(32(39)17-27(28)26(24)16-25)29(14-21-4-2-1-3-5-21)30(37)15-22-6-8-23(9-7-22)33(40)41/h1-11,16-17,20,29H,12-15,18-19H2,(H,40,41)
InChIKeyGDGFZHUPDBSXJO-UHFFFAOYSA-N
XLogP6.37
TPSA93.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.05
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[3-(15-chloro-4,8-dioxospiro[5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-2-oxo-4-phenylbutyl]benzoic acid with MolForge

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Related Compounds

4-[3-(15-chloro-4,8-dioxospiro[5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-5-methoxy-2-oxopentyl]thiophene-2-carboxylic acid
CID 149099920
4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(2-methylphenyl)-2-oxobutyl]benzoic acid
CID 147272548
4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-isocyanophenyl)-2-oxobutyl]benzoic acid
CID 152888685
4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-methylphenyl)-2-oxobutyl]benzoic acid;4-aminobenzoic acid
CID 158570272
4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylcyclopropyl)-2-oxobutyl]benzoic acid
CID 153073849
4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-[1-(trifluoromethyl)cyclobutyl]butyl]benzoic acid
CID 160626603
4-(2-acetyl-5-chlorophenyl)-5-methoxy-1-[4-(4-methylsulfonylphenyl)-3-oxo-1-phenylbutan-2-yl]pyridin-2-one
CID 158458924
4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methyl-2-oxohexyl]benzoic acid
CID 148908170
4-[(5R)-3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxohexyl]benzoic acid
CID 149365728
4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-phenylbutyl]benzoic acid;2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanoic acid;4-(2-acetyl-5-chlorophenyl)-5-methoxy-1H-pyridin-2-one;(2R)-2-bromo-3-phenylpropanoic acid;methyl 4-aminobenzoate
CID 161005762
4-[[2-[4-(5-chloro-2-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]benzoic acid
CID 155323174
4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(5-fluoro-2-methylphenyl)-2-oxobutyl]benzoic acid
CID 153227089

Frequently Asked Questions

What is the IUPAC name of 4-[3-(15-chloro-4,8-dioxospiro[5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-2-oxo-4-phenylbutyl]benzoic acid?
The IUPAC name of 4-[3-(15-chloro-4,8-dioxospiro[5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-2-oxo-4-phenylbutyl]benzoic acid (CID 158221116) is 4-[3-(15-chloro-4,8-dioxospiro[5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-2-oxo-4-phenylbutyl]benzoic acid.
What is the SMILES notation for 4-[3-(15-chloro-4,8-dioxospiro[5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-2-oxo-4-phenylbutyl]benzoic acid?
The canonical SMILES for 4-[3-(15-chloro-4,8-dioxospiro[5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-2-oxo-4-phenylbutyl]benzoic acid is O=C(O)c1ccc(CC(=O)C(Cc2ccccc2)n2cc3c(cc2=O)-c2cc(Cl)ccc2CC2(CC2)CC3=O)cc1.
What is the InChIKey of 4-[3-(15-chloro-4,8-dioxospiro[5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-2-oxo-4-phenylbutyl]benzoic acid?
The InChIKey is GDGFZHUPDBSXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28ClNO5/c35-25-11-10-24-18-34(12-13-34)19-31(38)28-20-36(32(39)17-27(28)26(24)16-25)29(14-21-4-2-1-3-5-21)30(37)15-22-6-8-23(9-7-22)33(40)41/h1-11,16-17,20,29H,12-15,18-19H2,(H,40,41).
What are the key properties of 4-[3-(15-chloro-4,8-dioxospiro[5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-2-oxo-4-phenylbutyl]benzoic acid?
4-[3-(15-chloro-4,8-dioxospiro[5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-2-oxo-4-phenylbutyl]benzoic acid has a molecular weight of 566.05 g/mol, XLogP of 6.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(15-chloro-4,8-dioxospiro[5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaene-10,1'-cyclopropane]-5-yl)-2-oxo-4-phenylbutyl]benzoic acid is sourced from PubChem (CID 158221116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).