[2-(1-methoxy-1-oxobut-2-en-2-yl)phenyl] benzoate

C18H16O4 — CID 57282242

IUPAC[2-(1-methoxy-1-oxobut-2-en-2-yl)phenyl] benzoate
SMILESCC=C(C(=O)OC)c1ccccc1OC(=O)c1ccccc1
InChIInChI=1S/C18H16O4/c1-3-14(18(20)21-2)15-11-7-8-12-16(15)22-17(19)13-9-5-4-6-10-13/h3-12H,1-2H3
InChIKeyPEDHTJRDAULNIL-UHFFFAOYSA-N
MW296.32 g/mol
LogP3.48
Rot. Bonds4

About [2-(1-methoxy-1-oxobut-2-en-2-yl)phenyl] benzoate

[2-(1-methoxy-1-oxobut-2-en-2-yl)phenyl] benzoate (PubChem CID 57282242) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is [2-(1-methoxy-1-oxobut-2-en-2-yl)phenyl] benzoate.

Molecular Properties

Compound Name[2-(1-methoxy-1-oxobut-2-en-2-yl)phenyl] benzoate
PubChem CID57282242
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Name[2-(1-methoxy-1-oxobut-2-en-2-yl)phenyl] benzoate
SMILESCC=C(C(=O)OC)c1ccccc1OC(=O)c1ccccc1
InChIInChI=1S/C18H16O4/c1-3-14(18(20)21-2)15-11-7-8-12-16(15)22-17(19)13-9-5-4-6-10-13/h3-12H,1-2H3
InChIKeyPEDHTJRDAULNIL-UHFFFAOYSA-N
XLogP3.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-methylphenyl) 2-benzoyloxybenzoate
CID 21306244
(2-formylphenyl) 2-methoxycarbonyloxybenzoate
CID 10402512
methyl 2-(4-aminobenzoyl)oxybenzoate
CID 3031786
(2-methoxycarbonylphenyl) pyridine-4-carboxylate
CID 786465
[2-[(propan-2-ylideneamino)carbamoyl]phenyl] benzoate
CID 134106610
[2-(2,2-dimethylpropanoyloxy)phenyl] benzoate
CID 2320209
methyl 2-[4-(bromomethyl)benzoyl]oxybenzoate
CID 42631900
methyl (E)-3-fluoro-2-phenylprop-2-enoate
CID 10607451
methyl (Z)-2-[2-(6-chloropyrimidin-4-yl)oxyphenyl]but-2-enoate
CID 59887477
[2-[(E)-3-oxoprop-1-enyl]phenyl] benzoate
CID 10467367
bis(2-methoxycarbonylphenyl) naphthalene-2,7-dicarboxylate
CID 139985700
bis(2-methoxycarbonylphenyl) naphthalene-2,6-dicarboxylate
CID 139985709

Frequently Asked Questions

What is the IUPAC name of [2-(1-methoxy-1-oxobut-2-en-2-yl)phenyl] benzoate?
The IUPAC name of [2-(1-methoxy-1-oxobut-2-en-2-yl)phenyl] benzoate (CID 57282242) is [2-(1-methoxy-1-oxobut-2-en-2-yl)phenyl] benzoate.
What is the SMILES notation for [2-(1-methoxy-1-oxobut-2-en-2-yl)phenyl] benzoate?
The canonical SMILES for [2-(1-methoxy-1-oxobut-2-en-2-yl)phenyl] benzoate is CC=C(C(=O)OC)c1ccccc1OC(=O)c1ccccc1.
What is the InChIKey of [2-(1-methoxy-1-oxobut-2-en-2-yl)phenyl] benzoate?
The InChIKey is PEDHTJRDAULNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4/c1-3-14(18(20)21-2)15-11-7-8-12-16(15)22-17(19)13-9-5-4-6-10-13/h3-12H,1-2H3.
What are the key properties of [2-(1-methoxy-1-oxobut-2-en-2-yl)phenyl] benzoate?
[2-(1-methoxy-1-oxobut-2-en-2-yl)phenyl] benzoate has a molecular weight of 296.32 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methoxy-1-oxobut-2-en-2-yl)phenyl] benzoate is sourced from PubChem (CID 57282242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).