2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl 4-[(1E)-4-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]penta-1,4-dienyl]benzoate

C48H51ClO3 — CID 170222012

IUPAC2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl 4-[(1E)-4-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]penta-1,4-dienyl]benzoate
SMILESC=C[C@]1(C)CC[C@@H](C(=C)C/C=C/c2ccc(C(=O)OCCOc3ccc(/C(=C(/CCCl)c4ccccc4)c4ccccc4)cc3)cc2)C[C@H]1C(=C)C
InChIInChI=1S/C48H51ClO3/c1-6-48(5)30-28-42(34-45(48)35(2)3)36(4)14-13-15-37-20-22-41(23-21-37)47(50)52-33-32-51-43-26-24-40(25-27-43)46(39-18-11-8-12-19-39)44(29-31-49)38-16-9-7-10-17-38/h6-13,15-27,42,45H,1-2,4,14,28-34H2,3,5H3/b15-13+,46-44-/t42-,45+,48-/m1/s1
InChIKeyZSJYEXXKYUHZON-OLLUGITHSA-N
MW711.39 g/mol
LogP12.65
Rot. Bonds16

About 2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl 4-[(1E)-4-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]penta-1,4-dienyl]benzoate

2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl 4-[(1E)-4-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]penta-1,4-dienyl]benzoate (PubChem CID 170222012) has the molecular formula C48H51ClO3 and a molecular weight of 711.39 g/mol. Its IUPAC name is 2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl 4-[(1E)-4-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]penta-1,4-dienyl]benzoate.

Molecular Properties

Compound Name2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl 4-[(1E)-4-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]penta-1,4-dienyl]benzoate
PubChem CID170222012
Molecular FormulaC48H51ClO3
Molecular Weight711.39 g/mol
Exact Mass710.35
IUPAC Name2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl 4-[(1E)-4-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]penta-1,4-dienyl]benzoate
SMILESC=C[C@]1(C)CC[C@@H](C(=C)C/C=C/c2ccc(C(=O)OCCOc3ccc(/C(=C(/CCCl)c4ccccc4)c4ccccc4)cc3)cc2)C[C@H]1C(=C)C
InChIInChI=1S/C48H51ClO3/c1-6-48(5)30-28-42(34-45(48)35(2)3)36(4)14-13-15-37-20-22-41(23-21-37)47(50)52-33-32-51-43-26-24-40(25-27-43)46(39-18-11-8-12-19-39)44(29-31-49)38-16-9-7-10-17-38/h6-13,15-27,42,45H,1-2,4,14,28-34H2,3,5H3/b15-13+,46-44-/t42-,45+,48-/m1/s1
InChIKeyZSJYEXXKYUHZON-OLLUGITHSA-N
XLogP12.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.39
LogP ≤ 512.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl 4-[(1E)-4-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]penta-1,4-dienyl]benzoate 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

bis[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl] benzene-1,2-dicarboxylate
CID 118707515
2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enyl 4-chlorobenzoate
CID 86581309
2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl 2,2-dimethylpropanoate
CID 90102187
2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enyl 3-fluorobenzoate
CID 86581306
6-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-2-methylhepta-3,6-dien-2-ol
CID 75220676
2-amino-N-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl]-N-hydroxybenzamide
CID 170189392
1-(4-chloro-1,2-diphenylbut-1-enyl)-4-ethoxybenzene;methanamine
CID 175021348
2-[2-[4-[(E)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164671924
2-[4-[(E)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 6536897
2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine formate
CID 131723672
4-[1-[4-(2-aminoethoxy)phenyl]-4-chloro-1-phenylbut-1-en-2-yl]phenol
CID 165015784
(1R,2S,4R)-1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane
CID 641756

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl 4-[(1E)-4-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]penta-1,4-dienyl]benzoate?
The IUPAC name of 2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl 4-[(1E)-4-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]penta-1,4-dienyl]benzoate (CID 170222012) is 2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl 4-[(1E)-4-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]penta-1,4-dienyl]benzoate.
What is the SMILES notation for 2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl 4-[(1E)-4-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]penta-1,4-dienyl]benzoate?
The canonical SMILES for 2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl 4-[(1E)-4-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]penta-1,4-dienyl]benzoate is C=C[C@]1(C)CC[C@@H](C(=C)C/C=C/c2ccc(C(=O)OCCOc3ccc(/C(=C(/CCCl)c4ccccc4)c4ccccc4)cc3)cc2)C[C@H]1C(=C)C.
What is the InChIKey of 2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl 4-[(1E)-4-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]penta-1,4-dienyl]benzoate?
The InChIKey is ZSJYEXXKYUHZON-OLLUGITHSA-N. The full InChI is InChI=1S/C48H51ClO3/c1-6-48(5)30-28-42(34-45(48)35(2)3)36(4)14-13-15-37-20-22-41(23-21-37)47(50)52-33-32-51-43-26-24-40(25-27-43)46(39-18-11-8-12-19-39)44(29-31-49)38-16-9-7-10-17-38/h6-13,15-27,42,45H,1-2,4,14,28-34H2,3,5H3/b15-13+,46-44-/t42-,45+,48-/m1/s1.
What are the key properties of 2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl 4-[(1E)-4-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]penta-1,4-dienyl]benzoate?
2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl 4-[(1E)-4-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]penta-1,4-dienyl]benzoate has a molecular weight of 711.39 g/mol, XLogP of 12.65, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl 4-[(1E)-4-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]penta-1,4-dienyl]benzoate is sourced from PubChem (CID 170222012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).