4-benzoyl-3-butoxybenzoic acid

C18H18O4 — CID 21440121

IUPAC4-benzoyl-3-butoxybenzoic acid
SMILESCCCCOc1cc(C(=O)O)ccc1C(=O)c1ccccc1
InChIInChI=1S/C18H18O4/c1-2-3-11-22-16-12-14(18(20)21)9-10-15(16)17(19)13-7-5-4-6-8-13/h4-10,12H,2-3,11H2,1H3,(H,20,21)
InChIKeyBAXGRYOOCDCUSF-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.79
Rot. Bonds7

About 4-benzoyl-3-butoxybenzoic acid

4-benzoyl-3-butoxybenzoic acid (PubChem CID 21440121) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 4-benzoyl-3-butoxybenzoic acid.

Molecular Properties

Compound Name4-benzoyl-3-butoxybenzoic acid
PubChem CID21440121
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name4-benzoyl-3-butoxybenzoic acid
SMILESCCCCOc1cc(C(=O)O)ccc1C(=O)c1ccccc1
InChIInChI=1S/C18H18O4/c1-2-3-11-22-16-12-14(18(20)21)9-10-15(16)17(19)13-7-5-4-6-8-13/h4-10,12H,2-3,11H2,1H3,(H,20,21)
InChIKeyBAXGRYOOCDCUSF-UHFFFAOYSA-N
XLogP3.79
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-butoxy-4-methoxyphenyl)-phenylmethanone
CID 18335918
2-pentoxyterephthalic acid
CID 86182031
2-octadecoxyterephthalic acid
CID 142668937
(2,3-dihydroxy-4-octoxyphenyl)-phenylmethanone
CID 21391594
4-benzoyl-3-(4-carboxyphenoxy)benzoic acid
CID 70204414
phenyl-(2-propoxyphenyl)methanone
CID 15556308
(4-heptadecoxy-2-hydroxyphenyl)-phenylmethanone
CID 21448860
(4-butoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 67726812
(2-tert-butyl-4-octoxyphenyl)-phenylmethanone
CID 151939018
[2-[tert-butyl(dimethyl)silyl]oxy-4-octoxyphenyl]-phenylmethanone
CID 171060871
[2-[(2-benzoyl-3-butoxyphenyl)methyl]-6-butoxyphenyl]-phenylmethanone
CID 101304169
3,4-di(tridecoxy)benzoic acid
CID 66940296

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-3-butoxybenzoic acid?
The IUPAC name of 4-benzoyl-3-butoxybenzoic acid (CID 21440121) is 4-benzoyl-3-butoxybenzoic acid.
What is the SMILES notation for 4-benzoyl-3-butoxybenzoic acid?
The canonical SMILES for 4-benzoyl-3-butoxybenzoic acid is CCCCOc1cc(C(=O)O)ccc1C(=O)c1ccccc1.
What is the InChIKey of 4-benzoyl-3-butoxybenzoic acid?
The InChIKey is BAXGRYOOCDCUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c1-2-3-11-22-16-12-14(18(20)21)9-10-15(16)17(19)13-7-5-4-6-8-13/h4-10,12H,2-3,11H2,1H3,(H,20,21).
What are the key properties of 4-benzoyl-3-butoxybenzoic acid?
4-benzoyl-3-butoxybenzoic acid has a molecular weight of 298.34 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-3-butoxybenzoic acid is sourced from PubChem (CID 21440121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).