2-[4-chloro-3-[(1-hydroxycycloheptyl)methylcarbamoyl]phenyl]benzoic acid

C22H24ClNO4 — CID 11531460

IUPAC2-[4-chloro-3-[(1-hydroxycycloheptyl)methylcarbamoyl]phenyl]benzoic acid
SMILESO=C(NCC1(O)CCCCCC1)c1cc(-c2ccccc2C(=O)O)ccc1Cl
InChIInChI=1S/C22H24ClNO4/c23-19-10-9-15(16-7-3-4-8-17(16)21(26)27)13-18(19)20(25)24-14-22(28)11-5-1-2-6-12-22/h3-4,7-10,13,28H,1-2,5-6,11-12,14H2,(H,24,25)(H,26,27)
InChIKeyKWDRPQHLCCZECW-UHFFFAOYSA-N
MW401.89 g/mol
LogP4.52
Rot. Bonds5

About 2-[4-chloro-3-[(1-hydroxycycloheptyl)methylcarbamoyl]phenyl]benzoic acid

2-[4-chloro-3-[(1-hydroxycycloheptyl)methylcarbamoyl]phenyl]benzoic acid (PubChem CID 11531460) has the molecular formula C22H24ClNO4 and a molecular weight of 401.89 g/mol. Its IUPAC name is 2-[4-chloro-3-[(1-hydroxycycloheptyl)methylcarbamoyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-chloro-3-[(1-hydroxycycloheptyl)methylcarbamoyl]phenyl]benzoic acid
PubChem CID11531460
Molecular FormulaC22H24ClNO4
Molecular Weight401.89 g/mol
Exact Mass401.14
IUPAC Name2-[4-chloro-3-[(1-hydroxycycloheptyl)methylcarbamoyl]phenyl]benzoic acid
SMILESO=C(NCC1(O)CCCCCC1)c1cc(-c2ccccc2C(=O)O)ccc1Cl
InChIInChI=1S/C22H24ClNO4/c23-19-10-9-15(16-7-3-4-8-17(16)21(26)27)13-18(19)20(25)24-14-22(28)11-5-1-2-6-12-22/h3-4,7-10,13,28H,1-2,5-6,11-12,14H2,(H,24,25)(H,26,27)
InChIKeyKWDRPQHLCCZECW-UHFFFAOYSA-N
XLogP4.52
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[(1-hydroxycycloheptyl)methylcarbamoyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-chloro-3-[(1-hydroxycycloheptyl)methylcarbamoyl]phenyl]benzoic acid (CID 11531460) is 2-[4-chloro-3-[(1-hydroxycycloheptyl)methylcarbamoyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-chloro-3-[(1-hydroxycycloheptyl)methylcarbamoyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-chloro-3-[(1-hydroxycycloheptyl)methylcarbamoyl]phenyl]benzoic acid is O=C(NCC1(O)CCCCCC1)c1cc(-c2ccccc2C(=O)O)ccc1Cl.
What is the InChIKey of 2-[4-chloro-3-[(1-hydroxycycloheptyl)methylcarbamoyl]phenyl]benzoic acid?
The InChIKey is KWDRPQHLCCZECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO4/c23-19-10-9-15(16-7-3-4-8-17(16)21(26)27)13-18(19)20(25)24-14-22(28)11-5-1-2-6-12-22/h3-4,7-10,13,28H,1-2,5-6,11-12,14H2,(H,24,25)(H,26,27).
What are the key properties of 2-[4-chloro-3-[(1-hydroxycycloheptyl)methylcarbamoyl]phenyl]benzoic acid?
2-[4-chloro-3-[(1-hydroxycycloheptyl)methylcarbamoyl]phenyl]benzoic acid has a molecular weight of 401.89 g/mol, XLogP of 4.52, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-[(1-hydroxycycloheptyl)methylcarbamoyl]phenyl]benzoic acid is sourced from PubChem (CID 11531460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).