4-[1-(4-methoxyphenyl)-1-oxopropan-2-ylidene]cyclohexa-2,5-dien-1-one

C16H14O3 — CID 129304620

IUPAC4-[1-(4-methoxyphenyl)-1-oxopropan-2-ylidene]cyclohexa-2,5-dien-1-one
SMILESCOc1ccc(C(=O)C(C)=C2C=CC(=O)C=C2)cc1
InChIInChI=1S/C16H14O3/c1-11(12-3-7-14(17)8-4-12)16(18)13-5-9-15(19-2)10-6-13/h3-10H,1-2H3
InChIKeyHCUQQZFZWOKWGQ-UHFFFAOYSA-N
MW254.28 g/mol
LogP2.89
Rot. Bonds3

About 4-[1-(4-methoxyphenyl)-1-oxopropan-2-ylidene]cyclohexa-2,5-dien-1-one

4-[1-(4-methoxyphenyl)-1-oxopropan-2-ylidene]cyclohexa-2,5-dien-1-one (PubChem CID 129304620) has the molecular formula C16H14O3 and a molecular weight of 254.28 g/mol. Its IUPAC name is 4-[1-(4-methoxyphenyl)-1-oxopropan-2-ylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-[1-(4-methoxyphenyl)-1-oxopropan-2-ylidene]cyclohexa-2,5-dien-1-one
PubChem CID129304620
Molecular FormulaC16H14O3
Molecular Weight254.28 g/mol
Exact Mass254.09
IUPAC Name4-[1-(4-methoxyphenyl)-1-oxopropan-2-ylidene]cyclohexa-2,5-dien-1-one
SMILESCOc1ccc(C(=O)C(C)=C2C=CC(=O)C=C2)cc1
InChIInChI=1S/C16H14O3/c1-11(12-3-7-14(17)8-4-12)16(18)13-5-9-15(19-2)10-6-13/h3-10H,1-2H3
InChIKeyHCUQQZFZWOKWGQ-UHFFFAOYSA-N
XLogP2.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)-2-methylbuta-2,3-dien-1-one
CID 101128425
1-(4-methoxyphenyl)ethanone;hydrochloride
CID 23164565
S-methyl 2-(4-methoxyphenyl)-2-oxoethanethioate
CID 12957088
ethane;(E,2Z)-2-ethylidene-1-(4-methoxyphenyl)-3-methylpent-3-en-1-one
CID 143176753
2,3-difluoro-1,3-bis(4-methoxyphenyl)prop-2-en-1-one
CID 5186455
(E)-2,3-difluoro-1,3-bis(4-methoxyphenyl)prop-2-en-1-one
CID 6295005
methyl 2-[4-(4-methoxyphenyl)phenyl]-2-oxoacetate
CID 125477773
4-methoxybenzoic acid;silver
CID 140722019
(4-methoxybenzoyl)-λ2-stannane
CID 174742034
4-methoxybenzoic acid;hydrobromide
CID 172731707
2,2-difluoro-1-(4-methoxyphenyl)ethanone
CID 11593558
2,2,2-triiodo-1-(4-methoxyphenyl)ethanone
CID 86080929

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-methoxyphenyl)-1-oxopropan-2-ylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 4-[1-(4-methoxyphenyl)-1-oxopropan-2-ylidene]cyclohexa-2,5-dien-1-one (CID 129304620) is 4-[1-(4-methoxyphenyl)-1-oxopropan-2-ylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-[1-(4-methoxyphenyl)-1-oxopropan-2-ylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-[1-(4-methoxyphenyl)-1-oxopropan-2-ylidene]cyclohexa-2,5-dien-1-one is COc1ccc(C(=O)C(C)=C2C=CC(=O)C=C2)cc1.
What is the InChIKey of 4-[1-(4-methoxyphenyl)-1-oxopropan-2-ylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is HCUQQZFZWOKWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3/c1-11(12-3-7-14(17)8-4-12)16(18)13-5-9-15(19-2)10-6-13/h3-10H,1-2H3.
What are the key properties of 4-[1-(4-methoxyphenyl)-1-oxopropan-2-ylidene]cyclohexa-2,5-dien-1-one?
4-[1-(4-methoxyphenyl)-1-oxopropan-2-ylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 254.28 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-methoxyphenyl)-1-oxopropan-2-ylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 129304620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).