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

C25H20N2O2 — CID 56941962

IUPAC(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid
SMILESC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccccc1
InChIInChI=1S/C25H20N2O2/c1-17(19-5-3-2-4-6-19)25(21-12-13-23-22(15-21)16-26-27-23)20-10-7-18(8-11-20)9-14-24(28)29/h2-16H,1H3,(H,26,27)(H,28,29)/b14-9+,25-17+
InChIKeySABQJNWQZSPKQX-KMOWNNSLSA-N
MW380.45 g/mol
LogP5.64
Rot. Bonds5

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

(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 56941962) has the molecular formula C25H20N2O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid
PubChem CID56941962
Molecular FormulaC25H20N2O2
Molecular Weight380.45 g/mol
Exact Mass380.15
IUPAC Name(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid
SMILESC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccccc1
InChIInChI=1S/C25H20N2O2/c1-17(19-5-3-2-4-6-19)25(21-12-13-23-22(15-21)16-26-27-23)20-10-7-18(8-11-20)9-14-24(28)29/h2-16H,1H3,(H,26,27)(H,28,29)/b14-9+,25-17+
InChIKeySABQJNWQZSPKQX-KMOWNNSLSA-N
XLogP5.64
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.45
LogP ≤ 55.64
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-[(E)-1-(1H-indazol-5-yl)-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid (CID 56941962) is (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid is C/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccccc1.
What is the InChIKey of (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is SABQJNWQZSPKQX-KMOWNNSLSA-N. The full InChI is InChI=1S/C25H20N2O2/c1-17(19-5-3-2-4-6-19)25(21-12-13-23-22(15-21)16-26-27-23)20-10-7-18(8-11-20)9-14-24(28)29/h2-16H,1H3,(H,26,27)(H,28,29)/b14-9+,25-17+.
What are the key properties of (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 380.45 g/mol, XLogP of 5.64, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 56941962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).