[4-[(Z)-5-chloro-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenyl] 3,3-dimethylbutanoate

C29H31ClO3 — CID 11397095

IUPAC[4-[(Z)-5-chloro-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenyl] 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)Oc1ccc(/C(=C(/CCCCl)c2ccccc2)c2ccc(O)cc2)cc1
InChIInChI=1S/C29H31ClO3/c1-29(2,3)20-27(32)33-25-17-13-23(14-18-25)28(22-11-15-24(31)16-12-22)26(10-7-19-30)21-8-5-4-6-9-21/h4-6,8-9,11-18,31H,7,10,19-20H2,1-3H3/b28-26-
InChIKeyBTIWJLHJUUVVSB-SGEDCAFJSA-N
MW463.02 g/mol
LogP7.71
Rot. Bonds8

About [4-[(Z)-5-chloro-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenyl] 3,3-dimethylbutanoate

[4-[(Z)-5-chloro-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenyl] 3,3-dimethylbutanoate (PubChem CID 11397095) has the molecular formula C29H31ClO3 and a molecular weight of 463.02 g/mol. Its IUPAC name is [4-[(Z)-5-chloro-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenyl] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[4-[(Z)-5-chloro-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenyl] 3,3-dimethylbutanoate
PubChem CID11397095
Molecular FormulaC29H31ClO3
Molecular Weight463.02 g/mol
Exact Mass462.20
IUPAC Name[4-[(Z)-5-chloro-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenyl] 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)Oc1ccc(/C(=C(/CCCCl)c2ccccc2)c2ccc(O)cc2)cc1
InChIInChI=1S/C29H31ClO3/c1-29(2,3)20-27(32)33-25-17-13-23(14-18-25)28(22-11-15-24(31)16-12-22)26(10-7-19-30)21-8-5-4-6-9-21/h4-6,8-9,11-18,31H,7,10,19-20H2,1-3H3/b28-26-
InChIKeyBTIWJLHJUUVVSB-SGEDCAFJSA-N
XLogP7.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.02
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[(Z)-5-chloro-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenyl] 3-methylbut-3-enoate
CID 89186517
[4-[4-chloro-1-[4-(2-oxoethoxy)phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate
CID 123937919
tert-butyl 3-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoate
CID 90768486
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
phenyl (Z)-6-[4-(2-hydroxyethoxy)phenyl]-5,6-diphenylhex-5-enoate
CID 158903679
4-[1-[4-(2-aminoethoxy)phenyl]-4-chloro-1-phenylbut-1-en-2-yl]phenol
CID 165015784
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-[(Z)-1-[4-(2-chloroethoxy)phenyl]-2-phenylbut-1-enyl]phenol
CID 6372844
2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl 2,2-dimethylpropanoate
CID 90102187
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-[(E)-4-chloro-1-phenyl-1-[4-(2-phenylmethoxyethoxy)phenyl]but-1-en-2-yl]phenol
CID 22504567

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-5-chloro-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenyl] 3,3-dimethylbutanoate?
The IUPAC name of [4-[(Z)-5-chloro-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenyl] 3,3-dimethylbutanoate (CID 11397095) is [4-[(Z)-5-chloro-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenyl] 3,3-dimethylbutanoate.
What is the SMILES notation for [4-[(Z)-5-chloro-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenyl] 3,3-dimethylbutanoate?
The canonical SMILES for [4-[(Z)-5-chloro-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenyl] 3,3-dimethylbutanoate is CC(C)(C)CC(=O)Oc1ccc(/C(=C(/CCCCl)c2ccccc2)c2ccc(O)cc2)cc1.
What is the InChIKey of [4-[(Z)-5-chloro-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenyl] 3,3-dimethylbutanoate?
The InChIKey is BTIWJLHJUUVVSB-SGEDCAFJSA-N. The full InChI is InChI=1S/C29H31ClO3/c1-29(2,3)20-27(32)33-25-17-13-23(14-18-25)28(22-11-15-24(31)16-12-22)26(10-7-19-30)21-8-5-4-6-9-21/h4-6,8-9,11-18,31H,7,10,19-20H2,1-3H3/b28-26-.
What are the key properties of [4-[(Z)-5-chloro-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenyl] 3,3-dimethylbutanoate?
[4-[(Z)-5-chloro-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenyl] 3,3-dimethylbutanoate has a molecular weight of 463.02 g/mol, XLogP of 7.71, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-5-chloro-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenyl] 3,3-dimethylbutanoate is sourced from PubChem (CID 11397095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).