2-chloro-5-[3-[(2-cyclopentyl-1-oxo-3,4-dihydroisoquinolin-6-yl)oxymethyl]phenyl]benzoic acid

C28H26ClNO4 — CID 50994823

IUPAC2-chloro-5-[3-[(2-cyclopentyl-1-oxo-3,4-dihydroisoquinolin-6-yl)oxymethyl]phenyl]benzoic acid
SMILESO=C(O)c1cc(-c2cccc(COc3ccc4c(c3)CCN(C3CCCC3)C4=O)c2)ccc1Cl
InChIInChI=1S/C28H26ClNO4/c29-26-11-8-20(16-25(26)28(32)33)19-5-3-4-18(14-19)17-34-23-9-10-24-21(15-23)12-13-30(27(24)31)22-6-1-2-7-22/h3-5,8-11,14-16,22H,1-2,6-7,12-13,17H2,(H,32,33)
InChIKeyOAQBFIUKZFPSMN-UHFFFAOYSA-N
MW475.97 g/mol
LogP6.23
Rot. Bonds6

About 2-chloro-5-[3-[(2-cyclopentyl-1-oxo-3,4-dihydroisoquinolin-6-yl)oxymethyl]phenyl]benzoic acid

2-chloro-5-[3-[(2-cyclopentyl-1-oxo-3,4-dihydroisoquinolin-6-yl)oxymethyl]phenyl]benzoic acid (PubChem CID 50994823) has the molecular formula C28H26ClNO4 and a molecular weight of 475.97 g/mol. Its IUPAC name is 2-chloro-5-[3-[(2-cyclopentyl-1-oxo-3,4-dihydroisoquinolin-6-yl)oxymethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[3-[(2-cyclopentyl-1-oxo-3,4-dihydroisoquinolin-6-yl)oxymethyl]phenyl]benzoic acid
PubChem CID50994823
Molecular FormulaC28H26ClNO4
Molecular Weight475.97 g/mol
Exact Mass475.16
IUPAC Name2-chloro-5-[3-[(2-cyclopentyl-1-oxo-3,4-dihydroisoquinolin-6-yl)oxymethyl]phenyl]benzoic acid
SMILESO=C(O)c1cc(-c2cccc(COc3ccc4c(c3)CCN(C3CCCC3)C4=O)c2)ccc1Cl
InChIInChI=1S/C28H26ClNO4/c29-26-11-8-20(16-25(26)28(32)33)19-5-3-4-18(14-19)17-34-23-9-10-24-21(15-23)12-13-30(27(24)31)22-6-1-2-7-22/h3-5,8-11,14-16,22H,1-2,6-7,12-13,17H2,(H,32,33)
InChIKeyOAQBFIUKZFPSMN-UHFFFAOYSA-N
XLogP6.23
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.97
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[3-[(2-cyclopentyl-1-oxo-3,4-dihydroisoquinolin-6-yl)oxymethyl]phenyl]benzoic acid?
The IUPAC name of 2-chloro-5-[3-[(2-cyclopentyl-1-oxo-3,4-dihydroisoquinolin-6-yl)oxymethyl]phenyl]benzoic acid (CID 50994823) is 2-chloro-5-[3-[(2-cyclopentyl-1-oxo-3,4-dihydroisoquinolin-6-yl)oxymethyl]phenyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[3-[(2-cyclopentyl-1-oxo-3,4-dihydroisoquinolin-6-yl)oxymethyl]phenyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[3-[(2-cyclopentyl-1-oxo-3,4-dihydroisoquinolin-6-yl)oxymethyl]phenyl]benzoic acid is O=C(O)c1cc(-c2cccc(COc3ccc4c(c3)CCN(C3CCCC3)C4=O)c2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[3-[(2-cyclopentyl-1-oxo-3,4-dihydroisoquinolin-6-yl)oxymethyl]phenyl]benzoic acid?
The InChIKey is OAQBFIUKZFPSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClNO4/c29-26-11-8-20(16-25(26)28(32)33)19-5-3-4-18(14-19)17-34-23-9-10-24-21(15-23)12-13-30(27(24)31)22-6-1-2-7-22/h3-5,8-11,14-16,22H,1-2,6-7,12-13,17H2,(H,32,33).
What are the key properties of 2-chloro-5-[3-[(2-cyclopentyl-1-oxo-3,4-dihydroisoquinolin-6-yl)oxymethyl]phenyl]benzoic acid?
2-chloro-5-[3-[(2-cyclopentyl-1-oxo-3,4-dihydroisoquinolin-6-yl)oxymethyl]phenyl]benzoic acid has a molecular weight of 475.97 g/mol, XLogP of 6.23, 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-3,4-dihydroisoquinolin-6-yl)oxymethyl]phenyl]benzoic acid is sourced from PubChem (CID 50994823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).