(E)-3-[4-[(Z)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-3-methylphenyl]prop-2-enoic acid

C27H24N2O2 — CID 56941964

IUPAC(E)-3-[4-[(Z)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-3-methylphenyl]prop-2-enoic acid
SMILESCC/C(=C(\c1ccc2[nH]ncc2c1)c1ccc(/C=C/C(=O)O)cc1C)c1ccccc1
InChIInChI=1S/C27H24N2O2/c1-3-23(20-7-5-4-6-8-20)27(21-11-13-25-22(16-21)17-28-29-25)24-12-9-19(15-18(24)2)10-14-26(30)31/h4-17H,3H2,1-2H3,(H,28,29)(H,30,31)/b14-10+,27-23-
InChIKeyNDBFRQKSLQCMOI-RDNHBOATSA-N
MW408.50 g/mol
LogP6.34
Rot. Bonds6

About (E)-3-[4-[(Z)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-3-methylphenyl]prop-2-enoic acid

(E)-3-[4-[(Z)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-3-methylphenyl]prop-2-enoic acid (PubChem CID 56941964) has the molecular formula C27H24N2O2 and a molecular weight of 408.50 g/mol. Its IUPAC name is (E)-3-[4-[(Z)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-3-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(Z)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-3-methylphenyl]prop-2-enoic acid
PubChem CID56941964
Molecular FormulaC27H24N2O2
Molecular Weight408.50 g/mol
Exact Mass408.18
IUPAC Name(E)-3-[4-[(Z)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-3-methylphenyl]prop-2-enoic acid
SMILESCC/C(=C(\c1ccc2[nH]ncc2c1)c1ccc(/C=C/C(=O)O)cc1C)c1ccccc1
InChIInChI=1S/C27H24N2O2/c1-3-23(20-7-5-4-6-8-20)27(21-11-13-25-22(16-21)17-28-29-25)24-12-9-19(15-18(24)2)10-14-26(30)31/h4-17H,3H2,1-2H3,(H,28,29)(H,30,31)/b14-10+,27-23-
InChIKeyNDBFRQKSLQCMOI-RDNHBOATSA-N
XLogP6.34
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 56.34
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'}

Analyze (E)-3-[4-[(Z)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-3-methylphenyl]prop-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[4-[(Z)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 66793318
3-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 66793317
3-[4-[(E)-2-(4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793616
3-[4-[(Z)-2-(4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793617
3-[4-[2-(4-fluoro-2-methylphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793700
ethyl (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoate
CID 66794771
3-[4-[(E)-1-(1H-indazol-5-yl)-2-(4-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793245
(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(4-methoxy-2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793197
3-[4-[1-(4-fluoro-1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 66793439
3-[4-[2-[4-(carboxymethyl)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66800011
3-[4-[1-(1H-indazol-5-yl)-2-(3-methyl-4-phenoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66802814
3-[4-[1-(1H-indazol-5-yl)-2-pyrimidin-5-ylbut-1-enyl]phenyl]prop-2-enoic acid
CID 66802169

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(Z)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-3-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(Z)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-3-methylphenyl]prop-2-enoic acid (CID 56941964) is (E)-3-[4-[(Z)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-3-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(Z)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-3-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(Z)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-3-methylphenyl]prop-2-enoic acid is CC/C(=C(\c1ccc2[nH]ncc2c1)c1ccc(/C=C/C(=O)O)cc1C)c1ccccc1.
What is the InChIKey of (E)-3-[4-[(Z)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-3-methylphenyl]prop-2-enoic acid?
The InChIKey is NDBFRQKSLQCMOI-RDNHBOATSA-N. The full InChI is InChI=1S/C27H24N2O2/c1-3-23(20-7-5-4-6-8-20)27(21-11-13-25-22(16-21)17-28-29-25)24-12-9-19(15-18(24)2)10-14-26(30)31/h4-17H,3H2,1-2H3,(H,28,29)(H,30,31)/b14-10+,27-23-.
What are the key properties of (E)-3-[4-[(Z)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-3-methylphenyl]prop-2-enoic acid?
(E)-3-[4-[(Z)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-3-methylphenyl]prop-2-enoic acid has a molecular weight of 408.50 g/mol, XLogP of 6.34, 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)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-3-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 56941964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).