(E)-3-chloro-2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enal

C17H14Cl2O3 — CID 5386812

IUPAC(E)-3-chloro-2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enal
SMILESCOc1ccc(/C(Cl)=C(\C=O)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C17H14Cl2O3/c1-21-15-8-5-12(9-16(15)22-2)17(19)14(10-20)11-3-6-13(18)7-4-11/h3-10H,1-2H3/b17-14-
InChIKeyJCDLDJOVFDZXKD-VKAVYKQESA-N
MW337.20 g/mol
LogP4.66
Rot. Bonds5

About (E)-3-chloro-2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enal

(E)-3-chloro-2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enal (PubChem CID 5386812) has the molecular formula C17H14Cl2O3 and a molecular weight of 337.20 g/mol. Its IUPAC name is (E)-3-chloro-2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enal.

Molecular Properties

Compound Name(E)-3-chloro-2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enal
PubChem CID5386812
Molecular FormulaC17H14Cl2O3
Molecular Weight337.20 g/mol
Exact Mass336.03
IUPAC Name(E)-3-chloro-2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enal
SMILESCOc1ccc(/C(Cl)=C(\C=O)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C17H14Cl2O3/c1-21-15-8-5-12(9-16(15)22-2)17(19)14(10-20)11-3-6-13(18)7-4-11/h3-10H,1-2H3/b17-14-
InChIKeyJCDLDJOVFDZXKD-VKAVYKQESA-N
XLogP4.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 54.66
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 51050269
(E)-3-chloro-2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-enal
CID 87444708
carbonic acid;4-[5-(4-chlorophenyl)hexa-2,4-dien-3-yl]-1,2-dimethoxybenzene
CID 88725709
2-(3,4-dimethoxyphenyl)-2-oxoacetyl chloride
CID 141177100
(Z)-3-bromo-3-(3,4-dimethoxyphenyl)prop-2-enal
CID 167435362
3,3-bis(3,4-dimethoxyphenyl)prop-2-enal
CID 14347231
(Z)-2-(3,4-dimethoxyphenyl)-3-(dimethylamino)prop-2-enal
CID 12523502
(5-chloro-2-fluorophenyl)-(3,4-dimethoxyphenyl)methanone
CID 43338818
1-(4-chlorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]ethanone
CID 110823596
N-[(4-chlorophenyl)methyl]-3,4-dimethoxy-N-methylbenzamide
CID 28632210
N-[(1R)-1-(4-chlorophenyl)ethyl]-3,4-dimethoxy-N-methylbenzamide
CID 31827609
(3Z,5E)-6-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)hexa-3,5-dienoic acid
CID 88638678

Frequently Asked Questions

What is the IUPAC name of (E)-3-chloro-2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enal?
The IUPAC name of (E)-3-chloro-2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enal (CID 5386812) is (E)-3-chloro-2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enal.
What is the SMILES notation for (E)-3-chloro-2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enal?
The canonical SMILES for (E)-3-chloro-2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enal is COc1ccc(/C(Cl)=C(\C=O)c2ccc(Cl)cc2)cc1OC.
What is the InChIKey of (E)-3-chloro-2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enal?
The InChIKey is JCDLDJOVFDZXKD-VKAVYKQESA-N. The full InChI is InChI=1S/C17H14Cl2O3/c1-21-15-8-5-12(9-16(15)22-2)17(19)14(10-20)11-3-6-13(18)7-4-11/h3-10H,1-2H3/b17-14-.
What are the key properties of (E)-3-chloro-2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enal?
(E)-3-chloro-2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enal has a molecular weight of 337.20 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-chloro-2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enal is sourced from PubChem (CID 5386812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).