(E)-3-[4-[(Z)-3,3-difluoro-1-(1H-indazol-5-yl)-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid

C25H18F2N2O2 — CID 56942702

IUPAC(E)-3-[4-[(Z)-3,3-difluoro-1-(1H-indazol-5-yl)-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(/C(=C(\c2ccccc2)C(F)F)c2ccc3[nH]ncc3c2)cc1
InChIInChI=1S/C25H18F2N2O2/c26-25(27)24(17-4-2-1-3-5-17)23(19-11-12-21-20(14-19)15-28-29-21)18-9-6-16(7-10-18)8-13-22(30)31/h1-15,25H,(H,28,29)(H,30,31)/b13-8+,24-23-
InChIKeyQXJXGYLHKGOHQO-QQEJTYDVSA-N
MW416.43 g/mol
LogP5.88
Rot. Bonds6

About (E)-3-[4-[(Z)-3,3-difluoro-1-(1H-indazol-5-yl)-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(Z)-3,3-difluoro-1-(1H-indazol-5-yl)-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 56942702) has the molecular formula C25H18F2N2O2 and a molecular weight of 416.43 g/mol. Its IUPAC name is (E)-3-[4-[(Z)-3,3-difluoro-1-(1H-indazol-5-yl)-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(Z)-3,3-difluoro-1-(1H-indazol-5-yl)-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid
PubChem CID56942702
Molecular FormulaC25H18F2N2O2
Molecular Weight416.43 g/mol
Exact Mass416.13
IUPAC Name(E)-3-[4-[(Z)-3,3-difluoro-1-(1H-indazol-5-yl)-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(/C(=C(\c2ccccc2)C(F)F)c2ccc3[nH]ncc3c2)cc1
InChIInChI=1S/C25H18F2N2O2/c26-25(27)24(17-4-2-1-3-5-17)23(19-11-12-21-20(14-19)15-28-29-21)18-9-6-16(7-10-18)8-13-22(30)31/h1-15,25H,(H,28,29)(H,30,31)/b13-8+,24-23-
InChIKeyQXJXGYLHKGOHQO-QQEJTYDVSA-N
XLogP5.88
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.43
LogP ≤ 55.88
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)-3,3-difluoro-1-(1H-indazol-5-yl)-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(Z)-3,3-difluoro-1-(1H-indazol-5-yl)-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid (CID 56942702) is (E)-3-[4-[(Z)-3,3-difluoro-1-(1H-indazol-5-yl)-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(Z)-3,3-difluoro-1-(1H-indazol-5-yl)-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(Z)-3,3-difluoro-1-(1H-indazol-5-yl)-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(/C(=C(\c2ccccc2)C(F)F)c2ccc3[nH]ncc3c2)cc1.
What is the InChIKey of (E)-3-[4-[(Z)-3,3-difluoro-1-(1H-indazol-5-yl)-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is QXJXGYLHKGOHQO-QQEJTYDVSA-N. The full InChI is InChI=1S/C25H18F2N2O2/c26-25(27)24(17-4-2-1-3-5-17)23(19-11-12-21-20(14-19)15-28-29-21)18-9-6-16(7-10-18)8-13-22(30)31/h1-15,25H,(H,28,29)(H,30,31)/b13-8+,24-23-.
What are the key properties of (E)-3-[4-[(Z)-3,3-difluoro-1-(1H-indazol-5-yl)-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(Z)-3,3-difluoro-1-(1H-indazol-5-yl)-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 416.43 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(Z)-3,3-difluoro-1-(1H-indazol-5-yl)-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 56942702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).