3-butyl-5-(4-chlorobenzoyl)-2,6-dihydroxybenzoic acid

C18H17ClO5 — CID 87763873

IUPAC3-butyl-5-(4-chlorobenzoyl)-2,6-dihydroxybenzoic acid
SMILESCCCCc1cc(C(=O)c2ccc(Cl)cc2)c(O)c(C(=O)O)c1O
InChIInChI=1S/C18H17ClO5/c1-2-3-4-11-9-13(17(22)14(16(11)21)18(23)24)15(20)10-5-7-12(19)8-6-10/h5-9,21-22H,2-4H2,1H3,(H,23,24)
InChIKeyHHOFRYWHFJRSDM-UHFFFAOYSA-N
MW348.78 g/mol
LogP4.02
Rot. Bonds6

About 3-butyl-5-(4-chlorobenzoyl)-2,6-dihydroxybenzoic acid

3-butyl-5-(4-chlorobenzoyl)-2,6-dihydroxybenzoic acid (PubChem CID 87763873) has the molecular formula C18H17ClO5 and a molecular weight of 348.78 g/mol. Its IUPAC name is 3-butyl-5-(4-chlorobenzoyl)-2,6-dihydroxybenzoic acid.

Molecular Properties

Compound Name3-butyl-5-(4-chlorobenzoyl)-2,6-dihydroxybenzoic acid
PubChem CID87763873
Molecular FormulaC18H17ClO5
Molecular Weight348.78 g/mol
Exact Mass348.08
IUPAC Name3-butyl-5-(4-chlorobenzoyl)-2,6-dihydroxybenzoic acid
SMILESCCCCc1cc(C(=O)c2ccc(Cl)cc2)c(O)c(C(=O)O)c1O
InChIInChI=1S/C18H17ClO5/c1-2-3-4-11-9-13(17(22)14(16(11)21)18(23)24)15(20)10-5-7-12(19)8-6-10/h5-9,21-22H,2-4H2,1H3,(H,23,24)
InChIKeyHHOFRYWHFJRSDM-UHFFFAOYSA-N
XLogP4.02
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.78
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3-benzoyl-5-hexyl-2,4-dihydroxyphenyl)-phenylmethanone
CID 516965
(3,5-dibutyl-2,4-dihydroxyphenyl)-phenylmethanone
CID 23109188
(3-butyl-2-methylphenyl)-(4-chlorophenyl)methanone
CID 21432886
5-butyl-2,3-dihydroxyterephthalic acid
CID 23223961
butyl 3-(4-chlorobenzoyl)-2,6-dihydroxybenzoate
CID 174557367
4-butyl-3-chlorobenzoic acid
CID 90111981
4,5-dibutylphthalic acid
CID 57316661
(2,4-dihydroxy-3,5-dipropylphenyl)-phenylmethanone
CID 23109143
4,6-dibutylbenzene-1,3-dicarboxylic acid
CID 139637590
(4-chlorophenyl)-(1,4-dihydroxy-6-methyl-5,8-dihydronaphthalen-2-yl)methanone
CID 11723188
4-(4-chlorobenzoyl)benzene-1,3-dicarboxylic acid
CID 587323
2,6-dihydroxy-3-pentylbenzoic acid
CID 91382378

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-(4-chlorobenzoyl)-2,6-dihydroxybenzoic acid?
The IUPAC name of 3-butyl-5-(4-chlorobenzoyl)-2,6-dihydroxybenzoic acid (CID 87763873) is 3-butyl-5-(4-chlorobenzoyl)-2,6-dihydroxybenzoic acid.
What is the SMILES notation for 3-butyl-5-(4-chlorobenzoyl)-2,6-dihydroxybenzoic acid?
The canonical SMILES for 3-butyl-5-(4-chlorobenzoyl)-2,6-dihydroxybenzoic acid is CCCCc1cc(C(=O)c2ccc(Cl)cc2)c(O)c(C(=O)O)c1O.
What is the InChIKey of 3-butyl-5-(4-chlorobenzoyl)-2,6-dihydroxybenzoic acid?
The InChIKey is HHOFRYWHFJRSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO5/c1-2-3-4-11-9-13(17(22)14(16(11)21)18(23)24)15(20)10-5-7-12(19)8-6-10/h5-9,21-22H,2-4H2,1H3,(H,23,24).
What are the key properties of 3-butyl-5-(4-chlorobenzoyl)-2,6-dihydroxybenzoic acid?
3-butyl-5-(4-chlorobenzoyl)-2,6-dihydroxybenzoic acid has a molecular weight of 348.78 g/mol, XLogP of 4.02, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-(4-chlorobenzoyl)-2,6-dihydroxybenzoic acid is sourced from PubChem (CID 87763873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).