tert-butyl 3-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoate

C29H29ClO3 — CID 90768486

IUPACtert-butyl 3-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoate
SMILESCC(C)(C)OC(=O)C=Cc1ccc(C(=C(CCCl)c2ccccc2)c2ccc(O)cc2)cc1
InChIInChI=1S/C29H29ClO3/c1-29(2,3)33-27(32)18-11-21-9-12-23(13-10-21)28(24-14-16-25(31)17-15-24)26(19-20-30)22-7-5-4-6-8-22/h4-18,31H,19-20H2,1-3H3
InChIKeyFWGCQZPBQJSFSR-UHFFFAOYSA-N
MW461.00 g/mol
LogP7.34
Rot. Bonds7

About tert-butyl 3-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoate

tert-butyl 3-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoate (PubChem CID 90768486) has the molecular formula C29H29ClO3 and a molecular weight of 461.00 g/mol. Its IUPAC name is tert-butyl 3-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 3-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoate
PubChem CID90768486
Molecular FormulaC29H29ClO3
Molecular Weight461.00 g/mol
Exact Mass460.18
IUPAC Nametert-butyl 3-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoate
SMILESCC(C)(C)OC(=O)C=Cc1ccc(C(=C(CCCl)c2ccccc2)c2ccc(O)cc2)cc1
InChIInChI=1S/C29H29ClO3/c1-29(2,3)33-27(32)18-11-21-9-12-23(13-10-21)28(24-14-16-25(31)17-15-24)26(19-20-30)22-7-5-4-6-8-22/h4-18,31H,19-20H2,1-3H3
InChIKeyFWGCQZPBQJSFSR-UHFFFAOYSA-N
XLogP7.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.00
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3-[4-[4-chloro-1,1-bis(4-hydroxyphenyl)but-1-en-2-yl]phenyl]prop-2-enoic acid
CID 68799297
tert-butyl 3-[4-(4-hydroxyphenyl)phenyl]prop-2-enoate
CID 151965214
tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 68895336
tert-butyl (E)-3-[4-[cycloheptylidene-(4-hydroxyphenyl)methyl]phenyl]prop-2-enoate
CID 68977222
tert-butyl (E)-3-[4-[1,1-bis(4-acetyloxyphenyl)but-1-en-2-yl]phenyl]prop-2-enoate
CID 86623314
[4-[(Z)-5-chloro-1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenyl] 3,3-dimethylbutanoate
CID 11397095
[4-[4-chloro-1-[4-(2-oxoethoxy)phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate
CID 123937919
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
(E)-3-[4-[(E)-1,2-diphenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 22144591
(E)-3-[4-[(E)-4-chloro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 56941386
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoate?
The IUPAC name of tert-butyl 3-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoate (CID 90768486) is tert-butyl 3-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoate.
What is the SMILES notation for tert-butyl 3-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoate?
The canonical SMILES for tert-butyl 3-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoate is CC(C)(C)OC(=O)C=Cc1ccc(C(=C(CCCl)c2ccccc2)c2ccc(O)cc2)cc1.
What is the InChIKey of tert-butyl 3-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoate?
The InChIKey is FWGCQZPBQJSFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClO3/c1-29(2,3)33-27(32)18-11-21-9-12-23(13-10-21)28(24-14-16-25(31)17-15-24)26(19-20-30)22-7-5-4-6-8-22/h4-18,31H,19-20H2,1-3H3.
What are the key properties of tert-butyl 3-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoate?
tert-butyl 3-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoate has a molecular weight of 461.00 g/mol, XLogP of 7.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoate is sourced from PubChem (CID 90768486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).