(E)-3-[4-[(Z)-2-(2-chloro-4-cyclopropylphenyl)-1-(4-hydroxyphenyl)but-1-enyl]-3,5-difluorophenyl]prop-2-enoic acid

C28H23ClF2O3 — CID 137451919

IUPAC(E)-3-[4-[(Z)-2-(2-chloro-4-cyclopropylphenyl)-1-(4-hydroxyphenyl)but-1-enyl]-3,5-difluorophenyl]prop-2-enoic acid
SMILESCC/C(=C(\c1ccc(O)cc1)c1c(F)cc(/C=C/C(=O)O)cc1F)c1ccc(C2CC2)cc1Cl
InChIInChI=1S/C28H23ClF2O3/c1-2-21(22-11-8-19(15-23(22)29)17-4-5-17)27(18-6-9-20(32)10-7-18)28-24(30)13-16(14-25(28)31)3-12-26(33)34/h3,6-15,17,32H,2,4-5H2,1H3,(H,33,34)/b12-3+,27-21-
InChIKeyIYGWFLSWRYAFSY-SWMBLXQRSA-N
MW480.94 g/mol
LogP7.67
Rot. Bonds7

About (E)-3-[4-[(Z)-2-(2-chloro-4-cyclopropylphenyl)-1-(4-hydroxyphenyl)but-1-enyl]-3,5-difluorophenyl]prop-2-enoic acid

(E)-3-[4-[(Z)-2-(2-chloro-4-cyclopropylphenyl)-1-(4-hydroxyphenyl)but-1-enyl]-3,5-difluorophenyl]prop-2-enoic acid (PubChem CID 137451919) has the molecular formula C28H23ClF2O3 and a molecular weight of 480.94 g/mol. Its IUPAC name is (E)-3-[4-[(Z)-2-(2-chloro-4-cyclopropylphenyl)-1-(4-hydroxyphenyl)but-1-enyl]-3,5-difluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(Z)-2-(2-chloro-4-cyclopropylphenyl)-1-(4-hydroxyphenyl)but-1-enyl]-3,5-difluorophenyl]prop-2-enoic acid
PubChem CID137451919
Molecular FormulaC28H23ClF2O3
Molecular Weight480.94 g/mol
Exact Mass480.13
IUPAC Name(E)-3-[4-[(Z)-2-(2-chloro-4-cyclopropylphenyl)-1-(4-hydroxyphenyl)but-1-enyl]-3,5-difluorophenyl]prop-2-enoic acid
SMILESCC/C(=C(\c1ccc(O)cc1)c1c(F)cc(/C=C/C(=O)O)cc1F)c1ccc(C2CC2)cc1Cl
InChIInChI=1S/C28H23ClF2O3/c1-2-21(22-11-8-19(15-23(22)29)17-4-5-17)27(18-6-9-20(32)10-7-18)28-24(30)13-16(14-25(28)31)3-12-26(33)34/h3,6-15,17,32H,2,4-5H2,1H3,(H,33,34)/b12-3+,27-21-
InChIKeyIYGWFLSWRYAFSY-SWMBLXQRSA-N
XLogP7.67
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.94
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(Z)-2-(2-chloro-4-cyclopropylphenyl)-1-(4-hydroxyphenyl)but-1-enyl]-3,5-difluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(Z)-2-(2-chloro-4-cyclopropylphenyl)-1-(4-hydroxyphenyl)but-1-enyl]-3,5-difluorophenyl]prop-2-enoic acid (CID 137451919) is (E)-3-[4-[(Z)-2-(2-chloro-4-cyclopropylphenyl)-1-(4-hydroxyphenyl)but-1-enyl]-3,5-difluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(Z)-2-(2-chloro-4-cyclopropylphenyl)-1-(4-hydroxyphenyl)but-1-enyl]-3,5-difluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(Z)-2-(2-chloro-4-cyclopropylphenyl)-1-(4-hydroxyphenyl)but-1-enyl]-3,5-difluorophenyl]prop-2-enoic acid is CC/C(=C(\c1ccc(O)cc1)c1c(F)cc(/C=C/C(=O)O)cc1F)c1ccc(C2CC2)cc1Cl.
What is the InChIKey of (E)-3-[4-[(Z)-2-(2-chloro-4-cyclopropylphenyl)-1-(4-hydroxyphenyl)but-1-enyl]-3,5-difluorophenyl]prop-2-enoic acid?
The InChIKey is IYGWFLSWRYAFSY-SWMBLXQRSA-N. The full InChI is InChI=1S/C28H23ClF2O3/c1-2-21(22-11-8-19(15-23(22)29)17-4-5-17)27(18-6-9-20(32)10-7-18)28-24(30)13-16(14-25(28)31)3-12-26(33)34/h3,6-15,17,32H,2,4-5H2,1H3,(H,33,34)/b12-3+,27-21-.
What are the key properties of (E)-3-[4-[(Z)-2-(2-chloro-4-cyclopropylphenyl)-1-(4-hydroxyphenyl)but-1-enyl]-3,5-difluorophenyl]prop-2-enoic acid?
(E)-3-[4-[(Z)-2-(2-chloro-4-cyclopropylphenyl)-1-(4-hydroxyphenyl)but-1-enyl]-3,5-difluorophenyl]prop-2-enoic acid has a molecular weight of 480.94 g/mol, XLogP of 7.67, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(Z)-2-(2-chloro-4-cyclopropylphenyl)-1-(4-hydroxyphenyl)but-1-enyl]-3,5-difluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 137451919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).