butyl (E)-3-(1-chloro-5-methyl-4-phenylcyclohexa-2,4-dien-1-yl)prop-2-enoate

C20H23ClO2 — CID 174602939

IUPACbutyl (E)-3-(1-chloro-5-methyl-4-phenylcyclohexa-2,4-dien-1-yl)prop-2-enoate
SMILESCCCCOC(=O)/C=C/C1(Cl)C=CC(c2ccccc2)=C(C)C1
InChIInChI=1S/C20H23ClO2/c1-3-4-14-23-19(22)11-13-20(21)12-10-18(16(2)15-20)17-8-6-5-7-9-17/h5-13H,3-4,14-15H2,1-2H3/b13-11+
InChIKeyWPMRFBPYLCJXLT-ACCUITESSA-N
MW330.86 g/mol
LogP5.30
Rot. Bonds6

About butyl (E)-3-(1-chloro-5-methyl-4-phenylcyclohexa-2,4-dien-1-yl)prop-2-enoate

butyl (E)-3-(1-chloro-5-methyl-4-phenylcyclohexa-2,4-dien-1-yl)prop-2-enoate (PubChem CID 174602939) has the molecular formula C20H23ClO2 and a molecular weight of 330.86 g/mol. Its IUPAC name is butyl (E)-3-(1-chloro-5-methyl-4-phenylcyclohexa-2,4-dien-1-yl)prop-2-enoate.

Molecular Properties

Compound Namebutyl (E)-3-(1-chloro-5-methyl-4-phenylcyclohexa-2,4-dien-1-yl)prop-2-enoate
PubChem CID174602939
Molecular FormulaC20H23ClO2
Molecular Weight330.86 g/mol
Exact Mass330.14
IUPAC Namebutyl (E)-3-(1-chloro-5-methyl-4-phenylcyclohexa-2,4-dien-1-yl)prop-2-enoate
SMILESCCCCOC(=O)/C=C/C1(Cl)C=CC(c2ccccc2)=C(C)C1
InChIInChI=1S/C20H23ClO2/c1-3-4-14-23-19(22)11-13-20(21)12-10-18(16(2)15-20)17-8-6-5-7-9-17/h5-13H,3-4,14-15H2,1-2H3/b13-11+
InChIKeyWPMRFBPYLCJXLT-ACCUITESSA-N
XLogP5.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.86
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze butyl (E)-3-(1-chloro-5-methyl-4-phenylcyclohexa-2,4-dien-1-yl)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

butyl (E)-3-(1,5-dimethyl-4-phenylcyclohexa-2,4-dien-1-yl)prop-2-enoate
CID 174602942
dibutyl but-2-enedioate;styrene
CID 70528436
butyl 1-bromo-4-phenylcyclohexa-2,4-diene-1-carboxylate
CID 67904983
1,1'-biphenyl;butyl benzoate
CID 67401065
(Z)-4-butoxy-4-oxobut-2-enoic acid
CID 175730618
CID 57489595
CID 57489595
butyl prop-2-enoate;1,2-xylene
CID 70409011
1-O-octyl 4-O-(3-phenylpropyl) (E)-but-2-enedioate
CID 91710158
4-O-benzyl 1-O-decyl (Z)-but-2-enedioate
CID 5369272
4-O-(2-phenylphenyl) 1-O-undecyl (E)-but-2-enedioate
CID 91725429
butyl (E)-3-[2-phenyl-4-[(E)-2-phenylethenyl]phenyl]prop-2-enoate
CID 56951015
butyl (Z)-3-(furan-2-yl)prop-2-enoate
CID 102254544

Frequently Asked Questions

What is the IUPAC name of butyl (E)-3-(1-chloro-5-methyl-4-phenylcyclohexa-2,4-dien-1-yl)prop-2-enoate?
The IUPAC name of butyl (E)-3-(1-chloro-5-methyl-4-phenylcyclohexa-2,4-dien-1-yl)prop-2-enoate (CID 174602939) is butyl (E)-3-(1-chloro-5-methyl-4-phenylcyclohexa-2,4-dien-1-yl)prop-2-enoate.
What is the SMILES notation for butyl (E)-3-(1-chloro-5-methyl-4-phenylcyclohexa-2,4-dien-1-yl)prop-2-enoate?
The canonical SMILES for butyl (E)-3-(1-chloro-5-methyl-4-phenylcyclohexa-2,4-dien-1-yl)prop-2-enoate is CCCCOC(=O)/C=C/C1(Cl)C=CC(c2ccccc2)=C(C)C1.
What is the InChIKey of butyl (E)-3-(1-chloro-5-methyl-4-phenylcyclohexa-2,4-dien-1-yl)prop-2-enoate?
The InChIKey is WPMRFBPYLCJXLT-ACCUITESSA-N. The full InChI is InChI=1S/C20H23ClO2/c1-3-4-14-23-19(22)11-13-20(21)12-10-18(16(2)15-20)17-8-6-5-7-9-17/h5-13H,3-4,14-15H2,1-2H3/b13-11+.
What are the key properties of butyl (E)-3-(1-chloro-5-methyl-4-phenylcyclohexa-2,4-dien-1-yl)prop-2-enoate?
butyl (E)-3-(1-chloro-5-methyl-4-phenylcyclohexa-2,4-dien-1-yl)prop-2-enoate has a molecular weight of 330.86 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-3-(1-chloro-5-methyl-4-phenylcyclohexa-2,4-dien-1-yl)prop-2-enoate is sourced from PubChem (CID 174602939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).