(E)-1-(4-chlorophenyl)-4-(4-methoxyphenyl)but-2-ene-1,4-dione

C17H13ClO3 — CID 102100444

IUPAC(E)-1-(4-chlorophenyl)-4-(4-methoxyphenyl)but-2-ene-1,4-dione
SMILESCOc1ccc(C(=O)/C=C/C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H13ClO3/c1-21-15-8-4-13(5-9-15)17(20)11-10-16(19)12-2-6-14(18)7-3-12/h2-11H,1H3/b11-10+
InChIKeyKOWDFLLZKWDDAP-ZHACJKMWSA-N
MW300.74 g/mol
LogP3.97
Rot. Bonds5

About (E)-1-(4-chlorophenyl)-4-(4-methoxyphenyl)but-2-ene-1,4-dione

(E)-1-(4-chlorophenyl)-4-(4-methoxyphenyl)but-2-ene-1,4-dione (PubChem CID 102100444) has the molecular formula C17H13ClO3 and a molecular weight of 300.74 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-4-(4-methoxyphenyl)but-2-ene-1,4-dione.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-4-(4-methoxyphenyl)but-2-ene-1,4-dione
PubChem CID102100444
Molecular FormulaC17H13ClO3
Molecular Weight300.74 g/mol
Exact Mass300.06
IUPAC Name(E)-1-(4-chlorophenyl)-4-(4-methoxyphenyl)but-2-ene-1,4-dione
SMILESCOc1ccc(C(=O)/C=C/C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H13ClO3/c1-21-15-8-4-13(5-9-15)17(20)11-10-16(19)12-2-6-14(18)7-3-12/h2-11H,1H3/b11-10+
InChIKeyKOWDFLLZKWDDAP-ZHACJKMWSA-N
XLogP3.97
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 ≤ 53.97
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

(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
3-chloro-1-(4-methoxyphenyl)prop-2-en-1-one
CID 27468
1-(4-chlorophenyl)-3-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 54369733
3-(4-chloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one
CID 799198
1-(4-chlorophenyl)-3-(4-methoxyanilino)but-2-en-1-one
CID 799452
(E)-3-(2,4-dichlorophenoxy)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 27013707
2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-4-methoxybenzaldehyde
CID 50922958
1-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-en-1-one
CID 2825443
(4-chlorophenyl) 4-methoxybenzoate
CID 532395
S-(4-chlorobenzoyl)sulfanyl 4-methoxybenzenecarbothioate
CID 12596573

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chlorophenyl)-4-(4-methoxyphenyl)but-2-ene-1,4-dione?
The IUPAC name of (E)-1-(4-chlorophenyl)-4-(4-methoxyphenyl)but-2-ene-1,4-dione (CID 102100444) is (E)-1-(4-chlorophenyl)-4-(4-methoxyphenyl)but-2-ene-1,4-dione.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-4-(4-methoxyphenyl)but-2-ene-1,4-dione?
The canonical SMILES for (E)-1-(4-chlorophenyl)-4-(4-methoxyphenyl)but-2-ene-1,4-dione is COc1ccc(C(=O)/C=C/C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-4-(4-methoxyphenyl)but-2-ene-1,4-dione?
The InChIKey is KOWDFLLZKWDDAP-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H13ClO3/c1-21-15-8-4-13(5-9-15)17(20)11-10-16(19)12-2-6-14(18)7-3-12/h2-11H,1H3/b11-10+.
What are the key properties of (E)-1-(4-chlorophenyl)-4-(4-methoxyphenyl)but-2-ene-1,4-dione?
(E)-1-(4-chlorophenyl)-4-(4-methoxyphenyl)but-2-ene-1,4-dione has a molecular weight of 300.74 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-4-(4-methoxyphenyl)but-2-ene-1,4-dione is sourced from PubChem (CID 102100444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).