2-[2-(5-chloro-2-hydroxybenzoyl)phenyl]-7-methyloctanoic acid

C22H25ClO4 — CID 20566900

IUPAC2-[2-(5-chloro-2-hydroxybenzoyl)phenyl]-7-methyloctanoic acid
SMILESCC(C)CCCCC(C(=O)O)c1ccccc1C(=O)c1cc(Cl)ccc1O
InChIInChI=1S/C22H25ClO4/c1-14(2)7-3-4-10-18(22(26)27)16-8-5-6-9-17(16)21(25)19-13-15(23)11-12-20(19)24/h5-6,8-9,11-14,18,24H,3-4,7,10H2,1-2H3,(H,26,27)
InChIKeySAAHRWHSRQZRJB-UHFFFAOYSA-N
MW388.89 g/mol
LogP5.66
Rot. Bonds9

About 2-[2-(5-chloro-2-hydroxybenzoyl)phenyl]-7-methyloctanoic acid

2-[2-(5-chloro-2-hydroxybenzoyl)phenyl]-7-methyloctanoic acid (PubChem CID 20566900) has the molecular formula C22H25ClO4 and a molecular weight of 388.89 g/mol. Its IUPAC name is 2-[2-(5-chloro-2-hydroxybenzoyl)phenyl]-7-methyloctanoic acid.

Molecular Properties

Compound Name2-[2-(5-chloro-2-hydroxybenzoyl)phenyl]-7-methyloctanoic acid
PubChem CID20566900
Molecular FormulaC22H25ClO4
Molecular Weight388.89 g/mol
Exact Mass388.14
IUPAC Name2-[2-(5-chloro-2-hydroxybenzoyl)phenyl]-7-methyloctanoic acid
SMILESCC(C)CCCCC(C(=O)O)c1ccccc1C(=O)c1cc(Cl)ccc1O
InChIInChI=1S/C22H25ClO4/c1-14(2)7-3-4-10-18(22(26)27)16-8-5-6-9-17(16)21(25)19-13-15(23)11-12-20(19)24/h5-6,8-9,11-14,18,24H,3-4,7,10H2,1-2H3,(H,26,27)
InChIKeySAAHRWHSRQZRJB-UHFFFAOYSA-N
XLogP5.66
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.89
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(5-chloro-2-hydroxyphenyl)-(2-methylphenyl)methanone
CID 21463072
2-(3-chlorophenyl)-6-methylheptanoic acid
CID 83158941
7-methyl-2-phenyloctanoic acid
CID 83162771
2-hydroxybenzoic acid;8-methylnonan-1-ol
CID 157224226
7-hydroxy-2-(2-hydroxyphenyl)heptanoic acid
CID 140509835
2-(2-fluorophenyl)-5-methylhexanoic acid
CID 79439797
(5-chloro-2-hydroxyphenyl)-(3,5-dichlorophenyl)methanone
CID 58962676
2-[(5-chloro-2-hydroxybenzoyl)amino]-4-methylpentanoic acid
CID 43185166
2-(2-fluorophenyl)heptanoic acid
CID 79439623
3-(5-chloro-2-hydroxybenzoyl)-1-methylpyridin-2-one
CID 13482341
2-(5-chloro-2-hydroxybenzoyl)-3-methylbenzoic acid
CID 154572941
4-chloro-2-[C-(2-chlorophenyl)-N-(2-methylpropyl)carbonimidoyl]phenol
CID 3029859

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chloro-2-hydroxybenzoyl)phenyl]-7-methyloctanoic acid?
The IUPAC name of 2-[2-(5-chloro-2-hydroxybenzoyl)phenyl]-7-methyloctanoic acid (CID 20566900) is 2-[2-(5-chloro-2-hydroxybenzoyl)phenyl]-7-methyloctanoic acid.
What is the SMILES notation for 2-[2-(5-chloro-2-hydroxybenzoyl)phenyl]-7-methyloctanoic acid?
The canonical SMILES for 2-[2-(5-chloro-2-hydroxybenzoyl)phenyl]-7-methyloctanoic acid is CC(C)CCCCC(C(=O)O)c1ccccc1C(=O)c1cc(Cl)ccc1O.
What is the InChIKey of 2-[2-(5-chloro-2-hydroxybenzoyl)phenyl]-7-methyloctanoic acid?
The InChIKey is SAAHRWHSRQZRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClO4/c1-14(2)7-3-4-10-18(22(26)27)16-8-5-6-9-17(16)21(25)19-13-15(23)11-12-20(19)24/h5-6,8-9,11-14,18,24H,3-4,7,10H2,1-2H3,(H,26,27).
What are the key properties of 2-[2-(5-chloro-2-hydroxybenzoyl)phenyl]-7-methyloctanoic acid?
2-[2-(5-chloro-2-hydroxybenzoyl)phenyl]-7-methyloctanoic acid has a molecular weight of 388.89 g/mol, XLogP of 5.66, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chloro-2-hydroxybenzoyl)phenyl]-7-methyloctanoic acid is sourced from PubChem (CID 20566900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).