2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-4-methoxybenzaldehyde

C17H13ClO3 — CID 50922958

IUPAC2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)c(/C=C/C(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C17H13ClO3/c1-21-16-8-4-14(11-19)13(10-16)5-9-17(20)12-2-6-15(18)7-3-12/h2-11H,1H3/b9-5+
InChIKeyVTBFQQRSUPAKJD-WEVVVXLNSA-N
MW300.74 g/mol
LogP4.06
Rot. Bonds5

About 2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-4-methoxybenzaldehyde

2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-4-methoxybenzaldehyde (PubChem CID 50922958) has the molecular formula C17H13ClO3 and a molecular weight of 300.74 g/mol. Its IUPAC name is 2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-4-methoxybenzaldehyde.

Molecular Properties

Compound Name2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-4-methoxybenzaldehyde
PubChem CID50922958
Molecular FormulaC17H13ClO3
Molecular Weight300.74 g/mol
Exact Mass300.06
IUPAC Name2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)c(/C=C/C(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C17H13ClO3/c1-21-16-8-4-14(11-19)13(10-16)5-9-17(20)12-2-6-15(18)7-3-12/h2-11H,1H3/b9-5+
InChIKeyVTBFQQRSUPAKJD-WEVVVXLNSA-N
XLogP4.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 54369733
(E)-1-(4-chlorophenyl)-4-(4-methoxyphenyl)but-2-ene-1,4-dione
CID 102100444
(E)-3-(2,4-dichlorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 7784056
3-(2,4-dichlorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 78541367
4-chloro-N-(2-formyl-4-methoxyphenyl)benzamide
CID 154101050
(E)-3-(2,4-dimethoxyphenyl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19557240
3-(2-hydroxy-4-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 67082878
(E)-3-(2,5-dimethoxyphenyl)-1-(4-iodophenyl)prop-2-en-1-one
CID 6048491
3-(2-formyl-4-methoxyphenyl)prop-2-enamide
CID 169481996
(E)-1-(4-chlorophenyl)-3-(4-methoxyphenoxy)prop-2-en-1-one
CID 27014118
5-(4-chlorophenyl)-1-(4-methoxyphenyl)penta-2,4-dien-1-one
CID 71384226
(2E,4E)-5-(4-chlorophenyl)-1-(4-methoxyphenyl)penta-2,4-dien-1-one
CID 127040918

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-4-methoxybenzaldehyde?
The IUPAC name of 2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-4-methoxybenzaldehyde (CID 50922958) is 2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-4-methoxybenzaldehyde.
What is the SMILES notation for 2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-4-methoxybenzaldehyde?
The canonical SMILES for 2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-4-methoxybenzaldehyde is COc1ccc(C=O)c(/C=C/C(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-4-methoxybenzaldehyde?
The InChIKey is VTBFQQRSUPAKJD-WEVVVXLNSA-N. The full InChI is InChI=1S/C17H13ClO3/c1-21-16-8-4-14(11-19)13(10-16)5-9-17(20)12-2-6-15(18)7-3-12/h2-11H,1H3/b9-5+.
What are the key properties of 2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-4-methoxybenzaldehyde?
2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-4-methoxybenzaldehyde has a molecular weight of 300.74 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-4-methoxybenzaldehyde is sourced from PubChem (CID 50922958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).