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

C25H22ClNO4 — CID 50993963

IUPAC2-chloro-5-[3-[(1-oxo-2-propan-2-yl-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid
SMILESCC(C)N1Cc2cc(OCc3cccc(-c4ccc(Cl)c(C(=O)O)c4)c3)ccc2C1=O
InChIInChI=1S/C25H22ClNO4/c1-15(2)27-13-19-11-20(7-8-21(19)24(27)28)31-14-16-4-3-5-17(10-16)18-6-9-23(26)22(12-18)25(29)30/h3-12,15H,13-14H2,1-2H3,(H,29,30)
InChIKeyIPHOWNGWSDCVGP-UHFFFAOYSA-N
MW435.91 g/mol
LogP5.65
Rot. Bonds6

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

2-chloro-5-[3-[(1-oxo-2-propan-2-yl-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid (PubChem CID 50993963) has the molecular formula C25H22ClNO4 and a molecular weight of 435.91 g/mol. Its IUPAC name is 2-chloro-5-[3-[(1-oxo-2-propan-2-yl-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[3-[(1-oxo-2-propan-2-yl-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid
PubChem CID50993963
Molecular FormulaC25H22ClNO4
Molecular Weight435.91 g/mol
Exact Mass435.12
IUPAC Name2-chloro-5-[3-[(1-oxo-2-propan-2-yl-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid
SMILESCC(C)N1Cc2cc(OCc3cccc(-c4ccc(Cl)c(C(=O)O)c4)c3)ccc2C1=O
InChIInChI=1S/C25H22ClNO4/c1-15(2)27-13-19-11-20(7-8-21(19)24(27)28)31-14-16-4-3-5-17(10-16)18-6-9-23(26)22(12-18)25(29)30/h3-12,15H,13-14H2,1-2H3,(H,29,30)
InChIKeyIPHOWNGWSDCVGP-UHFFFAOYSA-N
XLogP5.65
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.91
LogP ≤ 55.65
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-[(1-oxo-2-propan-2-yl-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid?
The IUPAC name of 2-chloro-5-[3-[(1-oxo-2-propan-2-yl-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid (CID 50993963) is 2-chloro-5-[3-[(1-oxo-2-propan-2-yl-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[3-[(1-oxo-2-propan-2-yl-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[3-[(1-oxo-2-propan-2-yl-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid is CC(C)N1Cc2cc(OCc3cccc(-c4ccc(Cl)c(C(=O)O)c4)c3)ccc2C1=O.
What is the InChIKey of 2-chloro-5-[3-[(1-oxo-2-propan-2-yl-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid?
The InChIKey is IPHOWNGWSDCVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClNO4/c1-15(2)27-13-19-11-20(7-8-21(19)24(27)28)31-14-16-4-3-5-17(10-16)18-6-9-23(26)22(12-18)25(29)30/h3-12,15H,13-14H2,1-2H3,(H,29,30).
What are the key properties of 2-chloro-5-[3-[(1-oxo-2-propan-2-yl-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid?
2-chloro-5-[3-[(1-oxo-2-propan-2-yl-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid has a molecular weight of 435.91 g/mol, XLogP of 5.65, 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-[(1-oxo-2-propan-2-yl-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid is sourced from PubChem (CID 50993963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).