3-[4-[4-chloro-1,1-bis(4-hydroxyphenyl)but-1-en-2-yl]phenyl]prop-2-enoic acid

C25H21ClO4 — CID 68799297

IUPAC3-[4-[4-chloro-1,1-bis(4-hydroxyphenyl)but-1-en-2-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(C(CCCl)=C(c2ccc(O)cc2)c2ccc(O)cc2)cc1
InChIInChI=1S/C25H21ClO4/c26-16-15-23(18-4-1-17(2-5-18)3-14-24(29)30)25(19-6-10-21(27)11-7-19)20-8-12-22(28)13-9-20/h1-14,27-28H,15-16H2,(H,29,30)
InChIKeyKLCLZNQCLFVUPD-UHFFFAOYSA-N
MW420.89 g/mol
LogP5.78
Rot. Bonds7

About 3-[4-[4-chloro-1,1-bis(4-hydroxyphenyl)but-1-en-2-yl]phenyl]prop-2-enoic acid

3-[4-[4-chloro-1,1-bis(4-hydroxyphenyl)but-1-en-2-yl]phenyl]prop-2-enoic acid (PubChem CID 68799297) has the molecular formula C25H21ClO4 and a molecular weight of 420.89 g/mol. Its IUPAC name is 3-[4-[4-chloro-1,1-bis(4-hydroxyphenyl)but-1-en-2-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[4-chloro-1,1-bis(4-hydroxyphenyl)but-1-en-2-yl]phenyl]prop-2-enoic acid
PubChem CID68799297
Molecular FormulaC25H21ClO4
Molecular Weight420.89 g/mol
Exact Mass420.11
IUPAC Name3-[4-[4-chloro-1,1-bis(4-hydroxyphenyl)but-1-en-2-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(C(CCCl)=C(c2ccc(O)cc2)c2ccc(O)cc2)cc1
InChIInChI=1S/C25H21ClO4/c26-16-15-23(18-4-1-17(2-5-18)3-14-24(29)30)25(19-6-10-21(27)11-7-19)20-8-12-22(28)13-9-20/h1-14,27-28H,15-16H2,(H,29,30)
InChIKeyKLCLZNQCLFVUPD-UHFFFAOYSA-N
XLogP5.78
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.89
LogP ≤ 55.78
H-Bond Donors ≤ 53
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

tert-butyl 3-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoate
CID 90768486
(E)-3-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)prop-2-enoic acid
CID 175665468
(E)-3-[4-[(E)-4-chloro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 56941386
tris(3-(4-hydroxyphenyl)prop-2-enoic acid);lanthanum
CID 153328544
(E)-3-[4-[(E)-1,2-diphenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 22144591
ethanol;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid
CID 159734710
3-[4-(4-hydroxyphenyl)phenyl]prop-2-enoic acid
CID 68584496
3-(4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)prop-2-enoic acid
CID 70212366
3-(4-carbonochloridoylphenyl)prop-2-enoic acid
CID 85441841
(E)-3-[4-[(Z)-1-[4-(2-chloroacetyl)oxyphenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 58877667
3,4-dihydroxybenzoic acid;4-hydroxybenzoic acid;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid
CID 69114202
11-(4-hydroxyphenyl)undeca-2,4,6,8,10-pentaenoic acid
CID 91104661

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-chloro-1,1-bis(4-hydroxyphenyl)but-1-en-2-yl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[4-chloro-1,1-bis(4-hydroxyphenyl)but-1-en-2-yl]phenyl]prop-2-enoic acid (CID 68799297) is 3-[4-[4-chloro-1,1-bis(4-hydroxyphenyl)but-1-en-2-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[4-chloro-1,1-bis(4-hydroxyphenyl)but-1-en-2-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[4-chloro-1,1-bis(4-hydroxyphenyl)but-1-en-2-yl]phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(C(CCCl)=C(c2ccc(O)cc2)c2ccc(O)cc2)cc1.
What is the InChIKey of 3-[4-[4-chloro-1,1-bis(4-hydroxyphenyl)but-1-en-2-yl]phenyl]prop-2-enoic acid?
The InChIKey is KLCLZNQCLFVUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClO4/c26-16-15-23(18-4-1-17(2-5-18)3-14-24(29)30)25(19-6-10-21(27)11-7-19)20-8-12-22(28)13-9-20/h1-14,27-28H,15-16H2,(H,29,30).
What are the key properties of 3-[4-[4-chloro-1,1-bis(4-hydroxyphenyl)but-1-en-2-yl]phenyl]prop-2-enoic acid?
3-[4-[4-chloro-1,1-bis(4-hydroxyphenyl)but-1-en-2-yl]phenyl]prop-2-enoic acid has a molecular weight of 420.89 g/mol, XLogP of 5.78, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-chloro-1,1-bis(4-hydroxyphenyl)but-1-en-2-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 68799297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).