2-chloro-5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid

C27H24ClNO4 — CID 46182745

IUPAC2-chloro-5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid
SMILESO=C(O)c1cc(-c2cccc(COc3ccc4c(c3)CN(C3CCCC3)C4=O)c2)ccc1Cl
InChIInChI=1S/C27H24ClNO4/c28-25-11-8-19(14-24(25)27(31)32)18-5-3-4-17(12-18)16-33-22-9-10-23-20(13-22)15-29(26(23)30)21-6-1-2-7-21/h3-5,8-14,21H,1-2,6-7,15-16H2,(H,31,32)
InChIKeyDWTYHCYVKJONSP-UHFFFAOYSA-N
MW461.95 g/mol
LogP6.18
Rot. Bonds6

About 2-chloro-5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid

2-chloro-5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid (PubChem CID 46182745) has the molecular formula C27H24ClNO4 and a molecular weight of 461.95 g/mol. Its IUPAC name is 2-chloro-5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid
PubChem CID46182745
Molecular FormulaC27H24ClNO4
Molecular Weight461.95 g/mol
Exact Mass461.14
IUPAC Name2-chloro-5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid
SMILESO=C(O)c1cc(-c2cccc(COc3ccc4c(c3)CN(C3CCCC3)C4=O)c2)ccc1Cl
InChIInChI=1S/C27H24ClNO4/c28-25-11-8-19(14-24(25)27(31)32)18-5-3-4-17(12-18)16-33-22-9-10-23-20(13-22)15-29(26(23)30)21-6-1-2-7-21/h3-5,8-14,21H,1-2,6-7,15-16H2,(H,31,32)
InChIKeyDWTYHCYVKJONSP-UHFFFAOYSA-N
XLogP6.18
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.95
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Chloro-5-(3-{[(2-cyclopentyl-3-oxo-2,3-dihydro-1,2-benzothiazol-6-yl)oxy]methyl}phenyl)benzoic acid
CID 46182736
4-Chloro-3''-((2-isopropyl-1-oxoisoindolin-5-yloxy)methyl)biphenyl-3-carboxylic Acid
CID 50993963
4-Chloro-3''-((2-(cyclopropylmethyl)-1-oxoisoindolin-5-yloxy)-methyl)biphenyl-3-carboxylic Acid
CID 50993964
4-Chloro-3''-((2-cyclobutyl-1-oxoisoindolin-5-yloxy)methyl)biphenyl-3-carboxylic Acid
CID 50993965
4-Chloro-3''-((2-isobutyl-1-oxoisoindolin-5-yloxy)methyl)biphenyl-3-carboxylic Acid
CID 50993966
4-Chloro-3''-((2-cyclopropyl-1-oxoisoindolin-5-yloxy)methyl)biphenyl-3-carboxylic Acid
CID 50993967
4-Chloro-3''-((1-oxo-2-phenylisoindolin-5-yloxy)methyl)biphenyl-3-carboxylic Acid
CID 50993968
4-Chloro-3''-((2-cyclohexyl-1-oxoisoindolin-5-yloxy)methyl)biphenyl-3-carboxylic Acid
CID 50994049
4-Chloro-3''-((2-isopentyl-1-oxoisoindolin-5-yloxy)methyl)biphenyl-3-carboxylic Acid
CID 50994051
4-Chloro-3''-((2-cyclopentyl-3-oxo-2,3-dihydrobenzo[d]isoxazol-6-yloxy)methyl)biphenyl-3-carboxylic Acid
CID 50994757
4-Chloro-3'-((2-cyclopentyl-1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yloxy)methyl)biphenyl-3-carboxylic acid
CID 50994823
4-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-3,5-dimethoxybenzoic acid
CID 53390432

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid?
The IUPAC name of 2-chloro-5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid (CID 46182745) is 2-chloro-5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid is O=C(O)c1cc(-c2cccc(COc3ccc4c(c3)CN(C3CCCC3)C4=O)c2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid?
The InChIKey is DWTYHCYVKJONSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClNO4/c28-25-11-8-19(14-24(25)27(31)32)18-5-3-4-17(12-18)16-33-22-9-10-23-20(13-22)15-29(26(23)30)21-6-1-2-7-21/h3-5,8-14,21H,1-2,6-7,15-16H2,(H,31,32).
What are the key properties of 2-chloro-5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid?
2-chloro-5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid has a molecular weight of 461.95 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid is sourced from PubChem (CID 46182745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).