3-[4-[(E)-4-methoxy-4-oxobut-2-en-2-yl]phenyl]benzoic acid

C18H16O4 — CID 82543496

IUPAC3-[4-[(E)-4-methoxy-4-oxobut-2-en-2-yl]phenyl]benzoic acid
SMILESCOC(=O)/C=C(\C)c1ccc(-c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C18H16O4/c1-12(10-17(19)22-2)13-6-8-14(9-7-13)15-4-3-5-16(11-15)18(20)21/h3-11H,1-2H3,(H,20,21)/b12-10+
InChIKeyJBLIGCJSPPPPHN-ZRDIBKRKSA-N
MW296.32 g/mol
LogP3.63
Rot. Bonds4

About 3-[4-[(E)-4-methoxy-4-oxobut-2-en-2-yl]phenyl]benzoic acid

3-[4-[(E)-4-methoxy-4-oxobut-2-en-2-yl]phenyl]benzoic acid (PubChem CID 82543496) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is 3-[4-[(E)-4-methoxy-4-oxobut-2-en-2-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[(E)-4-methoxy-4-oxobut-2-en-2-yl]phenyl]benzoic acid
PubChem CID82543496
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Name3-[4-[(E)-4-methoxy-4-oxobut-2-en-2-yl]phenyl]benzoic acid
SMILESCOC(=O)/C=C(\C)c1ccc(-c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C18H16O4/c1-12(10-17(19)22-2)13-6-8-14(9-7-13)15-4-3-5-16(11-15)18(20)21/h3-11H,1-2H3,(H,20,21)/b12-10+
InChIKeyJBLIGCJSPPPPHN-ZRDIBKRKSA-N
XLogP3.63
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-fluoro-5-[(E)-4-methoxy-4-oxobut-2-en-2-yl]phenyl]benzoic acid
CID 110447244
methyl (E)-3-phenylbut-2-enoate
CID 5354835
3-(4-carboxyphenyl)benzoic acid;ethane
CID 144908404
3-(4-carboxyphenyl)benzoic acid
CID 11550488
3-phenylbenzoic acid;4-phenylbenzoic acid
CID 161256783
methyl (E)-3-[3-(2-methoxyphenyl)phenyl]but-2-enoate
CID 82543553
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
methyl (E)-3-(4-methoxyphenyl)but-2-enoate
CID 11074539
methyl (E)-3-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]but-2-enoate
CID 110447306
methyl 3-(3-nitrophenyl)but-2-enoate
CID 123494832
1-bromo-4-phenylbenzene;deuterio(fluoro)methane;methyl (E)-but-2-enoate;methyl (E)-3-(4-phenylphenyl)but-2-enoate
CID 161499253
methyl 3-naphthalen-2-ylbut-2-enoate
CID 54449907

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-4-methoxy-4-oxobut-2-en-2-yl]phenyl]benzoic acid?
The IUPAC name of 3-[4-[(E)-4-methoxy-4-oxobut-2-en-2-yl]phenyl]benzoic acid (CID 82543496) is 3-[4-[(E)-4-methoxy-4-oxobut-2-en-2-yl]phenyl]benzoic acid.
What is the SMILES notation for 3-[4-[(E)-4-methoxy-4-oxobut-2-en-2-yl]phenyl]benzoic acid?
The canonical SMILES for 3-[4-[(E)-4-methoxy-4-oxobut-2-en-2-yl]phenyl]benzoic acid is COC(=O)/C=C(\C)c1ccc(-c2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[4-[(E)-4-methoxy-4-oxobut-2-en-2-yl]phenyl]benzoic acid?
The InChIKey is JBLIGCJSPPPPHN-ZRDIBKRKSA-N. The full InChI is InChI=1S/C18H16O4/c1-12(10-17(19)22-2)13-6-8-14(9-7-13)15-4-3-5-16(11-15)18(20)21/h3-11H,1-2H3,(H,20,21)/b12-10+.
What are the key properties of 3-[4-[(E)-4-methoxy-4-oxobut-2-en-2-yl]phenyl]benzoic acid?
3-[4-[(E)-4-methoxy-4-oxobut-2-en-2-yl]phenyl]benzoic acid has a molecular weight of 296.32 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-4-methoxy-4-oxobut-2-en-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 82543496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).