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

C28H27ClO3 — CID 89186517

IUPAC[4-[(Z)-5-chloro-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenyl] 3-methylbut-3-enoate
SMILESC=C(C)CC(=O)Oc1ccc(/C(=C(/CCCCl)c2ccccc2)c2ccc(O)cc2)cc1
InChIInChI=1S/C28H27ClO3/c1-20(2)19-27(31)32-25-16-12-23(13-17-25)28(22-10-14-24(30)15-11-22)26(9-6-18-29)21-7-4-3-5-8-21/h3-5,7-8,10-17,30H,1,6,9,18-19H2,2H3/b28-26-
InChIKeyKGLBRLWXYPAZPF-SGEDCAFJSA-N
MW446.97 g/mol
LogP7.24
Rot. Bonds9

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

[4-[(Z)-5-chloro-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenyl] 3-methylbut-3-enoate (PubChem CID 89186517) has the molecular formula C28H27ClO3 and a molecular weight of 446.97 g/mol. Its IUPAC name is [4-[(Z)-5-chloro-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenyl] 3-methylbut-3-enoate.

Molecular Properties

Compound Name[4-[(Z)-5-chloro-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenyl] 3-methylbut-3-enoate
PubChem CID89186517
Molecular FormulaC28H27ClO3
Molecular Weight446.97 g/mol
Exact Mass446.16
IUPAC Name[4-[(Z)-5-chloro-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenyl] 3-methylbut-3-enoate
SMILESC=C(C)CC(=O)Oc1ccc(/C(=C(/CCCCl)c2ccccc2)c2ccc(O)cc2)cc1
InChIInChI=1S/C28H27ClO3/c1-20(2)19-27(31)32-25-16-12-23(13-17-25)28(22-10-14-24(30)15-11-22)26(9-6-18-29)21-7-4-3-5-8-21/h3-5,7-8,10-17,30H,1,6,9,18-19H2,2H3/b28-26-
InChIKeyKGLBRLWXYPAZPF-SGEDCAFJSA-N
XLogP7.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.97
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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] 3,3-dimethylbutanoate
CID 11397095
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
[4-[4-chloro-1-[4-(2-oxoethoxy)phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate
CID 123937919
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
acetic acid;4-(1,2-diphenylbut-1-enyl)phenol
CID 71332420
1-(4-chloro-1,2-diphenylbut-1-enyl)-4-ethoxybenzene;methanamine
CID 175021348

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-5-chloro-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenyl] 3-methylbut-3-enoate?
The IUPAC name of [4-[(Z)-5-chloro-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenyl] 3-methylbut-3-enoate (CID 89186517) is [4-[(Z)-5-chloro-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenyl] 3-methylbut-3-enoate.
What is the SMILES notation for [4-[(Z)-5-chloro-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenyl] 3-methylbut-3-enoate?
The canonical SMILES for [4-[(Z)-5-chloro-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenyl] 3-methylbut-3-enoate is C=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-methylbut-3-enoate?
The InChIKey is KGLBRLWXYPAZPF-SGEDCAFJSA-N. The full InChI is InChI=1S/C28H27ClO3/c1-20(2)19-27(31)32-25-16-12-23(13-17-25)28(22-10-14-24(30)15-11-22)26(9-6-18-29)21-7-4-3-5-8-21/h3-5,7-8,10-17,30H,1,6,9,18-19H2,2H3/b28-26-.
What are the key properties of [4-[(Z)-5-chloro-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenyl] 3-methylbut-3-enoate?
[4-[(Z)-5-chloro-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenyl] 3-methylbut-3-enoate has a molecular weight of 446.97 g/mol, XLogP of 7.24, 9 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-methylbut-3-enoate is sourced from PubChem (CID 89186517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).