1-[[1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxylic acid

C29H27Cl2NO5 — CID 164620934

IUPAC1-[[1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxylic acid
SMILESCC(C)(O)c1ccc2c(c1)C(=O)N(Cc1ccc(Cl)cc1)C2(OCC1(C(=O)O)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C29H27Cl2NO5/c1-27(2,36)20-7-12-24-23(15-20)25(33)32(16-18-3-8-21(30)9-4-18)29(24,19-5-10-22(31)11-6-19)37-17-28(13-14-28)26(34)35/h3-12,15,36H,13-14,16-17H2,1-2H3,(H,34,35)
InChIKeyIAJLMKLNFWIPMA-UHFFFAOYSA-N
MW540.44 g/mol
LogP5.96
Rot. Bonds8

About 1-[[1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxylic acid

1-[[1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxylic acid (PubChem CID 164620934) has the molecular formula C29H27Cl2NO5 and a molecular weight of 540.44 g/mol. Its IUPAC name is 1-[[1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxylic acid
PubChem CID164620934
Molecular FormulaC29H27Cl2NO5
Molecular Weight540.44 g/mol
Exact Mass539.13
IUPAC Name1-[[1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxylic acid
SMILESCC(C)(O)c1ccc2c(c1)C(=O)N(Cc1ccc(Cl)cc1)C2(OCC1(C(=O)O)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C29H27Cl2NO5/c1-27(2,36)20-7-12-24-23(15-20)25(33)32(16-18-3-8-21(30)9-4-18)29(24,19-5-10-22(31)11-6-19)37-17-28(13-14-28)26(34)35/h3-12,15,36H,13-14,16-17H2,1-2H3,(H,34,35)
InChIKeyIAJLMKLNFWIPMA-UHFFFAOYSA-N
XLogP5.96
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.44
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

(2S,3S)-3-(4-chlorophenyl)-3-((R)-1-(4-chlorophenyl)-7-fluoro-5-((S)-1-hydroxy-1-(tetrahydro-2H-pyran-4-yl)propyl)-1-methoxy-3-oxoisoindolin-2-yl)-2-methylpropanoic acid
CID 135281467
(3~{R})-3-(4-chlorophenyl)-2-[(4-ethynylphenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-oxidanylpropan-2-yl)isoindol-1-one
CID 135281739
(3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-3-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one
CID 145765567
(+/-)-(S)-3-(4-Chlorophenyl)-2-[1-(4-chlorophenyl)ethyl]-3-(4-hydroxybutoxy)-2,3-dihydroisoindol-1-one
CID 51350512
US8618158, Ncl-00010492
CID 56661671
US10544132, Example 16
CID 135281465
US10544132, Example 1
CID 135281635
US10544132, Example 2
CID 135281669
(3R)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one
CID 145765584
4-[[(1R)-1-(4-chlorophenyl)-1-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-2-yl]methyl]benzonitrile
CID 145765596
US11236047, Example 98
CID 135281416
US11236047, Example 137
CID 135281444

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxylic acid (CID 164620934) is 1-[[1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxylic acid is CC(C)(O)c1ccc2c(c1)C(=O)N(Cc1ccc(Cl)cc1)C2(OCC1(C(=O)O)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 1-[[1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxylic acid?
The InChIKey is IAJLMKLNFWIPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2NO5/c1-27(2,36)20-7-12-24-23(15-20)25(33)32(16-18-3-8-21(30)9-4-18)29(24,19-5-10-22(31)11-6-19)37-17-28(13-14-28)26(34)35/h3-12,15,36H,13-14,16-17H2,1-2H3,(H,34,35).
What are the key properties of 1-[[1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxylic acid?
1-[[1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxylic acid has a molecular weight of 540.44 g/mol, XLogP of 5.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 164620934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).