(E)-3-[4-[(E)-2-(2-fluoro-3-phenoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid

C32H25FN2O3 — CID 66802406

IUPAC(E)-3-[4-[(E)-2-(2-fluoro-3-phenoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1cccc(Oc2ccccc2)c1F
InChIInChI=1S/C32H25FN2O3/c1-2-26(27-9-6-10-29(32(27)33)38-25-7-4-3-5-8-25)31(23-16-17-28-24(19-23)20-34-35-28)22-14-11-21(12-15-22)13-18-30(36)37/h3-20H,2H2,1H3,(H,34,35)(H,36,37)/b18-13+,31-26+
InChIKeyPIPAQRNONHSKOG-XDQQEAPGSA-N
MW504.56 g/mol
LogP7.96
Rot. Bonds8

About (E)-3-[4-[(E)-2-(2-fluoro-3-phenoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(E)-2-(2-fluoro-3-phenoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 66802406) has the molecular formula C32H25FN2O3 and a molecular weight of 504.56 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-(2-fluoro-3-phenoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-2-(2-fluoro-3-phenoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
PubChem CID66802406
Molecular FormulaC32H25FN2O3
Molecular Weight504.56 g/mol
Exact Mass504.18
IUPAC Name(E)-3-[4-[(E)-2-(2-fluoro-3-phenoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1cccc(Oc2ccccc2)c1F
InChIInChI=1S/C32H25FN2O3/c1-2-26(27-9-6-10-29(32(27)33)38-25-7-4-3-5-8-25)31(23-16-17-28-24(19-23)20-34-35-28)22-14-11-21(12-15-22)13-18-30(36)37/h3-20H,2H2,1H3,(H,34,35)(H,36,37)/b18-13+,31-26+
InChIKeyPIPAQRNONHSKOG-XDQQEAPGSA-N
XLogP7.96
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.56
LogP ≤ 57.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[(E)-2-(2-cyano-4-methoxyphenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid
CID 71747336
(E)-3-[4-[(6S,8R)-7-(2-fluoro-2-methylpropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]prop-2-enoic acid
CID 132046174
(E)-3-[4-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]prop-2-enoic acid
CID 132046817
(E)-3-[4-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-fluoro-5-methoxyphenyl]prop-2-enoic acid
CID 132046819
(E)-3-[4-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-fluoro-5-methoxyphenyl]prop-2-enoic acid
CID 155566802
(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(2-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 56940946
(E)-3-[4-[(Z)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-3-methoxyphenyl]prop-2-enoic acid
CID 56941825
(E)-3-[4-[(Z)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-2-methoxyphenyl]prop-2-enoic acid
CID 56941959
(E)-3-[4-[(Z)-1-(1H-indazol-5-yl)-3-methoxy-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid
CID 56942247
(E)-3-[4-[(E)-1-(4-methoxy-1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 89820014
(E)-3-[4-[(6S,8R)-7-(2-fluoro-2-methylpropyl)-6,8-dimethyl-8,9-dihydro-3H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]prop-2-enoic acid
CID 132046902
(E)-3-[4-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-fluoro-3-methoxyphenyl]prop-2-enoic acid
CID 155541236

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-2-(2-fluoro-3-phenoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-2-(2-fluoro-3-phenoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid (CID 66802406) is (E)-3-[4-[(E)-2-(2-fluoro-3-phenoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-2-(2-fluoro-3-phenoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-2-(2-fluoro-3-phenoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid is CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1cccc(Oc2ccccc2)c1F.
What is the InChIKey of (E)-3-[4-[(E)-2-(2-fluoro-3-phenoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is PIPAQRNONHSKOG-XDQQEAPGSA-N. The full InChI is InChI=1S/C32H25FN2O3/c1-2-26(27-9-6-10-29(32(27)33)38-25-7-4-3-5-8-25)31(23-16-17-28-24(19-23)20-34-35-28)22-14-11-21(12-15-22)13-18-30(36)37/h3-20H,2H2,1H3,(H,34,35)(H,36,37)/b18-13+,31-26+.
What are the key properties of (E)-3-[4-[(E)-2-(2-fluoro-3-phenoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-2-(2-fluoro-3-phenoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 504.56 g/mol, XLogP of 7.96, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-2-(2-fluoro-3-phenoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66802406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).