6-benzoyl-1-methoxycyclohexa-2,4-diene-1-carboxylic acid

C15H14O4 — CID 159234773

IUPAC6-benzoyl-1-methoxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCOC1(C(=O)O)C=CC=CC1C(=O)c1ccccc1
InChIInChI=1S/C15H14O4/c1-19-15(14(17)18)10-6-5-9-12(15)13(16)11-7-3-2-4-8-11/h2-10,12H,1H3,(H,17,18)
InChIKeyKTIJCFNDGGMOEX-UHFFFAOYSA-N
MW258.27 g/mol
LogP2.08
Rot. Bonds4

About 6-benzoyl-1-methoxycyclohexa-2,4-diene-1-carboxylic acid

6-benzoyl-1-methoxycyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 159234773) has the molecular formula C15H14O4 and a molecular weight of 258.27 g/mol. Its IUPAC name is 6-benzoyl-1-methoxycyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-benzoyl-1-methoxycyclohexa-2,4-diene-1-carboxylic acid
PubChem CID159234773
Molecular FormulaC15H14O4
Molecular Weight258.27 g/mol
Exact Mass258.09
IUPAC Name6-benzoyl-1-methoxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCOC1(C(=O)O)C=CC=CC1C(=O)c1ccccc1
InChIInChI=1S/C15H14O4/c1-19-15(14(17)18)10-6-5-9-12(15)13(16)11-7-3-2-4-8-11/h2-10,12H,1H3,(H,17,18)
InChIKeyKTIJCFNDGGMOEX-UHFFFAOYSA-N
XLogP2.08
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)-phenylmethanone
CID 154355270
(6-hydroxy-6-phenylmethoxycyclohexa-2,4-dien-1-yl)-phenylmethanone
CID 22395583
(6-benzoyl-1-hydroxycyclohexa-2,4-dien-1-yl) prop-2-enoate
CID 172708153
(6-cyclohexyl-6-hydroxycyclohexa-2,4-dien-1-yl)-phenylmethanone
CID 160596200
2-(6,6-dimethoxycyclohexa-2,4-dien-1-yl)-1-phenylethanone
CID 22253865
[6-(4-aminophenyl)-6-propylcyclohexa-2,4-dien-1-yl]-phenylmethanone
CID 175755614
(6-fluoro-4,6-dimethoxycyclohexa-2,4-dien-1-yl)-phenylmethanone
CID 67841823
(2,4-dihydroxy-4-methoxycyclohexa-2,5-dien-1-yl)-phenylmethanone
CID 19350036
1-benzoyloxy-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 160734961
1-(6,6-dimethoxycyclohexa-2,4-dien-1-yl)-2-ethoxy-2-phenylethanone
CID 150274998
2-(6-carboxy-6-chlorocyclohexa-2,4-diene-1-carbonyl)benzoic acid
CID 67913725
[(1R,3R)-2,2-dichloro-3-methylcyclopropyl]-phenylmethanone
CID 7019393

Frequently Asked Questions

What is the IUPAC name of 6-benzoyl-1-methoxycyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-benzoyl-1-methoxycyclohexa-2,4-diene-1-carboxylic acid (CID 159234773) is 6-benzoyl-1-methoxycyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-benzoyl-1-methoxycyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-benzoyl-1-methoxycyclohexa-2,4-diene-1-carboxylic acid is COC1(C(=O)O)C=CC=CC1C(=O)c1ccccc1.
What is the InChIKey of 6-benzoyl-1-methoxycyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is KTIJCFNDGGMOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O4/c1-19-15(14(17)18)10-6-5-9-12(15)13(16)11-7-3-2-4-8-11/h2-10,12H,1H3,(H,17,18).
What are the key properties of 6-benzoyl-1-methoxycyclohexa-2,4-diene-1-carboxylic acid?
6-benzoyl-1-methoxycyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 258.27 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzoyl-1-methoxycyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 159234773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).