ethyl (Z)-2-chloro-3-[2-chloro-5-[2-(2-formylcyclohexen-1-yl)-2-oxoethyl]phenyl]prop-2-enoate

C20H20Cl2O4 — CID 142182518

IUPACethyl (Z)-2-chloro-3-[2-chloro-5-[2-(2-formylcyclohexen-1-yl)-2-oxoethyl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C(Cl)=C/c1cc(CC(=O)C2=C(C=O)CCCC2)ccc1Cl
InChIInChI=1S/C20H20Cl2O4/c1-2-26-20(25)18(22)11-15-9-13(7-8-17(15)21)10-19(24)16-6-4-3-5-14(16)12-23/h7-9,11-12H,2-6,10H2,1H3/b18-11-
InChIKeyYKHFGMDPGOQFPV-WQRHYEAKSA-N
MW395.28 g/mol
LogP4.66
Rot. Bonds7

About ethyl (Z)-2-chloro-3-[2-chloro-5-[2-(2-formylcyclohexen-1-yl)-2-oxoethyl]phenyl]prop-2-enoate

ethyl (Z)-2-chloro-3-[2-chloro-5-[2-(2-formylcyclohexen-1-yl)-2-oxoethyl]phenyl]prop-2-enoate (PubChem CID 142182518) has the molecular formula C20H20Cl2O4 and a molecular weight of 395.28 g/mol. Its IUPAC name is ethyl (Z)-2-chloro-3-[2-chloro-5-[2-(2-formylcyclohexen-1-yl)-2-oxoethyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-chloro-3-[2-chloro-5-[2-(2-formylcyclohexen-1-yl)-2-oxoethyl]phenyl]prop-2-enoate
PubChem CID142182518
Molecular FormulaC20H20Cl2O4
Molecular Weight395.28 g/mol
Exact Mass394.07
IUPAC Nameethyl (Z)-2-chloro-3-[2-chloro-5-[2-(2-formylcyclohexen-1-yl)-2-oxoethyl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C(Cl)=C/c1cc(CC(=O)C2=C(C=O)CCCC2)ccc1Cl
InChIInChI=1S/C20H20Cl2O4/c1-2-26-20(25)18(22)11-15-9-13(7-8-17(15)21)10-19(24)16-6-4-3-5-14(16)12-23/h7-9,11-12H,2-6,10H2,1H3/b18-11-
InChIKeyYKHFGMDPGOQFPV-WQRHYEAKSA-N
XLogP4.66
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.28
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (Z)-2-chloro-3-[2-chloro-5-[2-(2-formylcyclohexen-1-yl)-2-oxoethyl]phenyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Propenoic acid, 3-(3-(3-(4-chlorophenyl)-1-oxo-2-propenyl)phenyl)-, ethyl ester, (E,E)-
CID 6448153
ethyl (E)-4-(2,4-dichlorophenyl)-4-oxobut-2-enoate
CID 92039223
ethyl (E)-4-(4-chlorophenyl)-4-oxobut-2-enoate
CID 12796672
ethyl (E)-7-(4-chlorophenyl)-7-oxohept-2-enoate
CID 135086842
ethyl (E,5R)-5-(4-chlorophenyl)-5-[(1S)-2-oxocyclohexyl]pent-2-enoate
CID 154713562
Ethyl m-(p-chlorocinnamoyl)-cinnamate
CID 3068096
ethyl (E)-3-[3-(4-chlorobenzoyl)phenyl]prop-2-enoate
CID 17998509
4-[3-(4-Chlorobenzoyl)-2-methylphenyl]but-2-enyl acetate
CID 53690199
Ethyl 3-[3-(4-chlorobenzoyl)phenyl]prop-2-enoate
CID 53728017
Ethyl 4-(2,4-dichlorophenyl)-4-oxobut-2-enoate
CID 54153386
Ethyl 4-(4-chlorophenyl)-4-oxobut-2-enoate
CID 54524585
Propan-2-yl 4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-3-methoxy-2,4,5,6-tetramethylcyclohexa-1,5-diene-1-carboxylate
CID 66704312

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-chloro-3-[2-chloro-5-[2-(2-formylcyclohexen-1-yl)-2-oxoethyl]phenyl]prop-2-enoate?
The IUPAC name of ethyl (Z)-2-chloro-3-[2-chloro-5-[2-(2-formylcyclohexen-1-yl)-2-oxoethyl]phenyl]prop-2-enoate (CID 142182518) is ethyl (Z)-2-chloro-3-[2-chloro-5-[2-(2-formylcyclohexen-1-yl)-2-oxoethyl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-chloro-3-[2-chloro-5-[2-(2-formylcyclohexen-1-yl)-2-oxoethyl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-chloro-3-[2-chloro-5-[2-(2-formylcyclohexen-1-yl)-2-oxoethyl]phenyl]prop-2-enoate is CCOC(=O)/C(Cl)=C/c1cc(CC(=O)C2=C(C=O)CCCC2)ccc1Cl.
What is the InChIKey of ethyl (Z)-2-chloro-3-[2-chloro-5-[2-(2-formylcyclohexen-1-yl)-2-oxoethyl]phenyl]prop-2-enoate?
The InChIKey is YKHFGMDPGOQFPV-WQRHYEAKSA-N. The full InChI is InChI=1S/C20H20Cl2O4/c1-2-26-20(25)18(22)11-15-9-13(7-8-17(15)21)10-19(24)16-6-4-3-5-14(16)12-23/h7-9,11-12H,2-6,10H2,1H3/b18-11-.
What are the key properties of ethyl (Z)-2-chloro-3-[2-chloro-5-[2-(2-formylcyclohexen-1-yl)-2-oxoethyl]phenyl]prop-2-enoate?
ethyl (Z)-2-chloro-3-[2-chloro-5-[2-(2-formylcyclohexen-1-yl)-2-oxoethyl]phenyl]prop-2-enoate has a molecular weight of 395.28 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-chloro-3-[2-chloro-5-[2-(2-formylcyclohexen-1-yl)-2-oxoethyl]phenyl]prop-2-enoate is sourced from PubChem (CID 142182518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).