methyl 4-[(E)-2-(2-chloro-4-methoxyphenyl)ethenyl]cyclohexa-1,3-diene-1-carboxylate

C17H17ClO3 — CID 147064602

IUPACmethyl 4-[(E)-2-(2-chloro-4-methoxyphenyl)ethenyl]cyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=C(/C=C/c2ccc(OC)cc2Cl)CC1
InChIInChI=1S/C17H17ClO3/c1-20-15-10-9-13(16(18)11-15)6-3-12-4-7-14(8-5-12)17(19)21-2/h3-4,6-7,9-11H,5,8H2,1-2H3/b6-3+
InChIKeyBDVDUXFMQOWXKI-ZZXKWVIFSA-N
MW304.77 g/mol
LogP4.18
Rot. Bonds4

About methyl 4-[(E)-2-(2-chloro-4-methoxyphenyl)ethenyl]cyclohexa-1,3-diene-1-carboxylate

methyl 4-[(E)-2-(2-chloro-4-methoxyphenyl)ethenyl]cyclohexa-1,3-diene-1-carboxylate (PubChem CID 147064602) has the molecular formula C17H17ClO3 and a molecular weight of 304.77 g/mol. Its IUPAC name is methyl 4-[(E)-2-(2-chloro-4-methoxyphenyl)ethenyl]cyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(E)-2-(2-chloro-4-methoxyphenyl)ethenyl]cyclohexa-1,3-diene-1-carboxylate
PubChem CID147064602
Molecular FormulaC17H17ClO3
Molecular Weight304.77 g/mol
Exact Mass304.09
IUPAC Namemethyl 4-[(E)-2-(2-chloro-4-methoxyphenyl)ethenyl]cyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=C(/C=C/c2ccc(OC)cc2Cl)CC1
InChIInChI=1S/C17H17ClO3/c1-20-15-10-9-13(16(18)11-15)6-3-12-4-7-14(8-5-12)17(19)21-2/h3-4,6-7,9-11H,5,8H2,1-2H3/b6-3+
InChIKeyBDVDUXFMQOWXKI-ZZXKWVIFSA-N
XLogP4.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.77
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4-[(E)-2-(2-chloro-4-methoxyphenyl)ethenyl]cyclohexa-1,3-diene-1-carboxylate 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

(2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienal
CID 143512084
methyl 3-chloro-4-ethenylbenzoate
CID 21360560
(2-chloro-4-methoxyphenyl)carbamothioic S-acid
CID 115169707
benzyl N-[4-(2-chloro-4-methoxyphenyl)but-3-enyl]carbamate
CID 170493893
(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
3-[2-chloro-4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 169482535
9H-fluoren-9-ylmethyl N-[3-(2-chloro-4-methoxyphenyl)prop-2-enyl]carbamate
CID 169469405
2-bromo-1-(2-chloro-5-methoxyphenyl)-2,2-difluoroethanone
CID 130136738
methyl 2-(hydroxyiminomethyl)-5-methoxybenzoate
CID 164915529
3-(2,4-dichlorophenyl)-N-(3-methoxyphenyl)prop-2-enamide
CID 868727
methyl 4-(2-chloro-4-methoxyphenyl)sulfanylbenzoate
CID 91879021

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-2-(2-chloro-4-methoxyphenyl)ethenyl]cyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl 4-[(E)-2-(2-chloro-4-methoxyphenyl)ethenyl]cyclohexa-1,3-diene-1-carboxylate (CID 147064602) is methyl 4-[(E)-2-(2-chloro-4-methoxyphenyl)ethenyl]cyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 4-[(E)-2-(2-chloro-4-methoxyphenyl)ethenyl]cyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 4-[(E)-2-(2-chloro-4-methoxyphenyl)ethenyl]cyclohexa-1,3-diene-1-carboxylate is COC(=O)C1=CC=C(/C=C/c2ccc(OC)cc2Cl)CC1.
What is the InChIKey of methyl 4-[(E)-2-(2-chloro-4-methoxyphenyl)ethenyl]cyclohexa-1,3-diene-1-carboxylate?
The InChIKey is BDVDUXFMQOWXKI-ZZXKWVIFSA-N. The full InChI is InChI=1S/C17H17ClO3/c1-20-15-10-9-13(16(18)11-15)6-3-12-4-7-14(8-5-12)17(19)21-2/h3-4,6-7,9-11H,5,8H2,1-2H3/b6-3+.
What are the key properties of methyl 4-[(E)-2-(2-chloro-4-methoxyphenyl)ethenyl]cyclohexa-1,3-diene-1-carboxylate?
methyl 4-[(E)-2-(2-chloro-4-methoxyphenyl)ethenyl]cyclohexa-1,3-diene-1-carboxylate has a molecular weight of 304.77 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-2-(2-chloro-4-methoxyphenyl)ethenyl]cyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 147064602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).