2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl 2,2-dimethylpropanoate

C29H31ClO3 — CID 90102187

IUPAC2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H31ClO3/c1-29(2,3)28(31)33-21-20-32-25-16-14-24(15-17-25)27(23-12-8-5-9-13-23)26(18-19-30)22-10-6-4-7-11-22/h4-17H,18-21H2,1-3H3/b27-26-
InChIKeyBPLFFSYWSYUHGL-RQZHXJHFSA-N
MW463.02 g/mol
LogP7.24
Rot. Bonds9

About 2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl 2,2-dimethylpropanoate

2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl 2,2-dimethylpropanoate (PubChem CID 90102187) has the molecular formula C29H31ClO3 and a molecular weight of 463.02 g/mol. Its IUPAC name is 2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl 2,2-dimethylpropanoate
PubChem CID90102187
Molecular FormulaC29H31ClO3
Molecular Weight463.02 g/mol
Exact Mass462.20
IUPAC Name2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H31ClO3/c1-29(2,3)28(31)33-21-20-32-25-16-14-24(15-17-25)27(23-12-8-5-9-13-23)26(18-19-30)22-10-6-4-7-11-22/h4-17H,18-21H2,1-3H3/b27-26-
InChIKeyBPLFFSYWSYUHGL-RQZHXJHFSA-N
XLogP7.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.02
LogP ≤ 57.24
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': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[4-[4-chloro-1-[4-(2-oxoethoxy)phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate
CID 123937919
1-(4-chloro-1,2-diphenylbut-1-enyl)-4-ethoxybenzene;methanamine
CID 175021348
2-[4-[(E)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 6536897
4-[1-[4-(2-aminoethoxy)phenyl]-4-chloro-1-phenylbut-1-en-2-yl]phenol
CID 165015784
2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine formate
CID 131723672
4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenol;2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethanol;propan-1-ol
CID 161238047
4-[(E)-4-chloro-1-phenyl-1-[4-(2-phenylmethoxyethoxy)phenyl]but-1-en-2-yl]phenol
CID 22504567
2-[2-[4-[(E)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164671924
1-chloro-4-[(Z)-4-chloro-2-phenyl-1-[4-(2-phenylmethoxyethoxy)phenyl]but-1-enyl]benzene
CID 22504532
2-[4-[(Z)-4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine oxide
CID 169436342
4-[(E)-4-chloro-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 177495982
[4-[4-chloro-1-[4-[2-[[3-[1-chloro-4-(4-hydroxyphenyl)-4-[4-[2-[methyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]-3-phenylbut-3-enyl]phenyl]methoxycarbonyl-methylamino]ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate
CID 123708524

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl 2,2-dimethylpropanoate?
The IUPAC name of 2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl 2,2-dimethylpropanoate (CID 90102187) is 2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl 2,2-dimethylpropanoate?
The InChIKey is BPLFFSYWSYUHGL-RQZHXJHFSA-N. The full InChI is InChI=1S/C29H31ClO3/c1-29(2,3)28(31)33-21-20-32-25-16-14-24(15-17-25)27(23-12-8-5-9-13-23)26(18-19-30)22-10-6-4-7-11-22/h4-17H,18-21H2,1-3H3/b27-26-.
What are the key properties of 2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl 2,2-dimethylpropanoate?
2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl 2,2-dimethylpropanoate has a molecular weight of 463.02 g/mol, XLogP of 7.24, 9 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 2,2-dimethylpropanoate is sourced from PubChem (CID 90102187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).