[4-[4-chloro-1-[4-(2-oxoethoxy)phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate

C29H29ClO4 — CID 123937919

IUPAC[4-[4-chloro-1-[4-(2-oxoethoxy)phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc(C(=C(CCCl)c2ccccc2)c2ccc(OCC=O)cc2)cc1
InChIInChI=1S/C29H29ClO4/c1-29(2,3)28(32)34-25-15-11-23(12-16-25)27(22-9-13-24(14-10-22)33-20-19-31)26(17-18-30)21-7-5-4-6-8-21/h4-16,19H,17-18,20H2,1-3H3
InChIKeyXREBECNOUXWSSI-UHFFFAOYSA-N
MW477.00 g/mol
LogP6.80
Rot. Bonds9

About [4-[4-chloro-1-[4-(2-oxoethoxy)phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate

[4-[4-chloro-1-[4-(2-oxoethoxy)phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 123937919) has the molecular formula C29H29ClO4 and a molecular weight of 477.00 g/mol. Its IUPAC name is [4-[4-chloro-1-[4-(2-oxoethoxy)phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[4-chloro-1-[4-(2-oxoethoxy)phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate
PubChem CID123937919
Molecular FormulaC29H29ClO4
Molecular Weight477.00 g/mol
Exact Mass476.18
IUPAC Name[4-[4-chloro-1-[4-(2-oxoethoxy)phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc(C(=C(CCCl)c2ccccc2)c2ccc(OCC=O)cc2)cc1
InChIInChI=1S/C29H29ClO4/c1-29(2,3)28(32)34-25-15-11-23(12-16-25)27(22-9-13-24(14-10-22)33-20-19-31)26(17-18-30)21-7-5-4-6-8-21/h4-16,19H,17-18,20H2,1-3H3
InChIKeyXREBECNOUXWSSI-UHFFFAOYSA-N
XLogP6.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.00
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[4-[1-[4-(2-oxoethoxy)phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate
CID 123914340
2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl 2,2-dimethylpropanoate
CID 90102187
[4-[(E)-1-[4-(2,2-dimethoxyethoxy)phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate;[4-[(E)-1-[4-(2-oxoethoxy)phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate
CID 157454824
1-(4-chloro-1,2-diphenylbut-1-enyl)-4-ethoxybenzene;methanamine
CID 175021348
[4-[(Z)-5-chloro-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenyl] 3,3-dimethylbutanoate
CID 11397095
2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine formate
CID 131723672
2-(4-benzoylphenoxy)acetaldehyde
CID 62028951
2-[4-[(E)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 6536897
[4-(4-chloro-2-oxobutanoyl)phenyl] 2,2-dimethylpropanoate
CID 69387596
1-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]-4-ethoxybenzene;4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenol;ethane;propane;bis(yttrium)
CID 159007370
[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
4-[1-[4-(2-aminoethoxy)phenyl]-4-chloro-1-phenylbut-1-en-2-yl]phenol
CID 165015784

Frequently Asked Questions

What is the IUPAC name of [4-[4-chloro-1-[4-(2-oxoethoxy)phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[4-chloro-1-[4-(2-oxoethoxy)phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate (CID 123937919) is [4-[4-chloro-1-[4-(2-oxoethoxy)phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[4-chloro-1-[4-(2-oxoethoxy)phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[4-chloro-1-[4-(2-oxoethoxy)phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1ccc(C(=C(CCCl)c2ccccc2)c2ccc(OCC=O)cc2)cc1.
What is the InChIKey of [4-[4-chloro-1-[4-(2-oxoethoxy)phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is XREBECNOUXWSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClO4/c1-29(2,3)28(32)34-25-15-11-23(12-16-25)27(22-9-13-24(14-10-22)33-20-19-31)26(17-18-30)21-7-5-4-6-8-21/h4-16,19H,17-18,20H2,1-3H3.
What are the key properties of [4-[4-chloro-1-[4-(2-oxoethoxy)phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate?
[4-[4-chloro-1-[4-(2-oxoethoxy)phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 477.00 g/mol, XLogP of 6.80, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-chloro-1-[4-(2-oxoethoxy)phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 123937919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).