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

C26H21ClN2O2 — CID 56941386

IUPAC(E)-3-[4-[(E)-4-chloro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(/C(=C(/CCCl)c2ccccc2)c2ccc3[nH]ncc3c2)cc1
InChIInChI=1S/C26H21ClN2O2/c27-15-14-23(19-4-2-1-3-5-19)26(21-11-12-24-22(16-21)17-28-29-24)20-9-6-18(7-10-20)8-13-25(30)31/h1-13,16-17H,14-15H2,(H,28,29)(H,30,31)/b13-8+,26-23+
InChIKeyVICKXNPAPNGWTI-LDPXRHKHSA-N
MW428.92 g/mol
LogP6.25
Rot. Bonds7

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

(E)-3-[4-[(E)-4-chloro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 56941386) has the molecular formula C26H21ClN2O2 and a molecular weight of 428.92 g/mol. Its IUPAC name is (E)-3-[4-[(E)-4-chloro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-4-chloro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
PubChem CID56941386
Molecular FormulaC26H21ClN2O2
Molecular Weight428.92 g/mol
Exact Mass428.13
IUPAC Name(E)-3-[4-[(E)-4-chloro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(/C(=C(/CCCl)c2ccccc2)c2ccc3[nH]ncc3c2)cc1
InChIInChI=1S/C26H21ClN2O2/c27-15-14-23(19-4-2-1-3-5-19)26(21-11-12-24-22(16-21)17-28-29-24)20-9-6-18(7-10-20)8-13-25(30)31/h1-13,16-17H,14-15H2,(H,28,29)(H,30,31)/b13-8+,26-23+
InChIKeyVICKXNPAPNGWTI-LDPXRHKHSA-N
XLogP6.25
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.92
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[(E)-4-hydroxy-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 56942104
3-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 66793317
3-[4-[(Z)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 66793318
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-[3,3,3-trifluoro-1-(1H-indazol-5-yl)-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid
CID 66793594
(E)-3-[4-[(Z)-3,3,3-trifluoro-1-(1H-indazol-5-yl)-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid
CID 56942861
3-[4-[(E)-1-(1H-indazol-5-yl)-2-(4-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793245
3-[4-[2-[4-(carboxymethyl)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66800011
3-[4-[(Z)-2-(2,4-dichlorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793323
3-[4-[1-(1H-indazol-5-yl)-2-pyrimidin-5-ylbut-1-enyl]phenyl]prop-2-enoic acid
CID 66802169
(E)-3-[4-[(Z)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-3-methylphenyl]prop-2-enoic acid
CID 56941964

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-4-chloro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-4-chloro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid (CID 56941386) is (E)-3-[4-[(E)-4-chloro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-4-chloro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-4-chloro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(/C(=C(/CCCl)c2ccccc2)c2ccc3[nH]ncc3c2)cc1.
What is the InChIKey of (E)-3-[4-[(E)-4-chloro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is VICKXNPAPNGWTI-LDPXRHKHSA-N. The full InChI is InChI=1S/C26H21ClN2O2/c27-15-14-23(19-4-2-1-3-5-19)26(21-11-12-24-22(16-21)17-28-29-24)20-9-6-18(7-10-20)8-13-25(30)31/h1-13,16-17H,14-15H2,(H,28,29)(H,30,31)/b13-8+,26-23+.
What are the key properties of (E)-3-[4-[(E)-4-chloro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-4-chloro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 428.92 g/mol, XLogP of 6.25, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-4-chloro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 56941386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).