(E)-3-[4-[(E)-2-cyclopropyl-1-(3-fluoro-2H-indazol-5-yl)-2-(4-methoxy-2-methylphenyl)ethenyl]phenyl]prop-2-enoic acid

C29H25FN2O3 — CID 71745356

IUPAC(E)-3-[4-[(E)-2-cyclopropyl-1-(3-fluoro-2H-indazol-5-yl)-2-(4-methoxy-2-methylphenyl)ethenyl]phenyl]prop-2-enoic acid
SMILESCOc1ccc(/C(=C(\c2ccc(/C=C/C(=O)O)cc2)c2ccc3n[nH]c(F)c3c2)C2CC2)c(C)c1
InChIInChI=1S/C29H25FN2O3/c1-17-15-22(35-2)11-12-23(17)28(20-8-9-20)27(19-6-3-18(4-7-19)5-14-26(33)34)21-10-13-25-24(16-21)29(30)32-31-25/h3-7,10-16,20H,8-9H2,1-2H3,(H,31,32)(H,33,34)/b14-5+,28-27+
InChIKeyWPYAFZCLHINYCZ-BSKZCCMDSA-N
MW468.53 g/mol
LogP6.49
Rot. Bonds7

About (E)-3-[4-[(E)-2-cyclopropyl-1-(3-fluoro-2H-indazol-5-yl)-2-(4-methoxy-2-methylphenyl)ethenyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(E)-2-cyclopropyl-1-(3-fluoro-2H-indazol-5-yl)-2-(4-methoxy-2-methylphenyl)ethenyl]phenyl]prop-2-enoic acid (PubChem CID 71745356) has the molecular formula C29H25FN2O3 and a molecular weight of 468.53 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-cyclopropyl-1-(3-fluoro-2H-indazol-5-yl)-2-(4-methoxy-2-methylphenyl)ethenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-2-cyclopropyl-1-(3-fluoro-2H-indazol-5-yl)-2-(4-methoxy-2-methylphenyl)ethenyl]phenyl]prop-2-enoic acid
PubChem CID71745356
Molecular FormulaC29H25FN2O3
Molecular Weight468.53 g/mol
Exact Mass468.18
IUPAC Name(E)-3-[4-[(E)-2-cyclopropyl-1-(3-fluoro-2H-indazol-5-yl)-2-(4-methoxy-2-methylphenyl)ethenyl]phenyl]prop-2-enoic acid
SMILESCOc1ccc(/C(=C(\c2ccc(/C=C/C(=O)O)cc2)c2ccc3n[nH]c(F)c3c2)C2CC2)c(C)c1
InChIInChI=1S/C29H25FN2O3/c1-17-15-22(35-2)11-12-23(17)28(20-8-9-20)27(19-6-3-18(4-7-19)5-14-26(33)34)21-10-13-25-24(16-21)29(30)32-31-25/h3-7,10-16,20H,8-9H2,1-2H3,(H,31,32)(H,33,34)/b14-5+,28-27+
InChIKeyWPYAFZCLHINYCZ-BSKZCCMDSA-N
XLogP6.49
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.53
LogP ≤ 56.49
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-[(E)-2-(2-chloro-4-methoxyphenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid
CID 71747699
(E)-3-[3-(2-Ethoxy-3,5-diisopropyl-phenyl)-1H-indazol-5-yl]-but-2-enoic acid
CID 10112018
(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
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CID 22480121
5-(2-Fluoro-4-methoxyphenyl)-6-methyl-1H-indazole-3-carboxylic acid
CID 86698796
(E)-3-[4-[(E)-2-(2-fluoro-4-methoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793155
3-[4-[2-(2-fluoro-4-methoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793156
(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-[3-(trifluoromethoxy)phenyl]but-1-enyl]phenyl]prop-2-enoic acid
CID 66793400
3-[4-[1-(1H-indazol-5-yl)-2-[3-(trifluoromethoxy)phenyl]but-1-enyl]phenyl]prop-2-enoic acid
CID 66793401

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-2-cyclopropyl-1-(3-fluoro-2H-indazol-5-yl)-2-(4-methoxy-2-methylphenyl)ethenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-2-cyclopropyl-1-(3-fluoro-2H-indazol-5-yl)-2-(4-methoxy-2-methylphenyl)ethenyl]phenyl]prop-2-enoic acid (CID 71745356) is (E)-3-[4-[(E)-2-cyclopropyl-1-(3-fluoro-2H-indazol-5-yl)-2-(4-methoxy-2-methylphenyl)ethenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-2-cyclopropyl-1-(3-fluoro-2H-indazol-5-yl)-2-(4-methoxy-2-methylphenyl)ethenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-2-cyclopropyl-1-(3-fluoro-2H-indazol-5-yl)-2-(4-methoxy-2-methylphenyl)ethenyl]phenyl]prop-2-enoic acid is COc1ccc(/C(=C(\c2ccc(/C=C/C(=O)O)cc2)c2ccc3n[nH]c(F)c3c2)C2CC2)c(C)c1.
What is the InChIKey of (E)-3-[4-[(E)-2-cyclopropyl-1-(3-fluoro-2H-indazol-5-yl)-2-(4-methoxy-2-methylphenyl)ethenyl]phenyl]prop-2-enoic acid?
The InChIKey is WPYAFZCLHINYCZ-BSKZCCMDSA-N. The full InChI is InChI=1S/C29H25FN2O3/c1-17-15-22(35-2)11-12-23(17)28(20-8-9-20)27(19-6-3-18(4-7-19)5-14-26(33)34)21-10-13-25-24(16-21)29(30)32-31-25/h3-7,10-16,20H,8-9H2,1-2H3,(H,31,32)(H,33,34)/b14-5+,28-27+.
What are the key properties of (E)-3-[4-[(E)-2-cyclopropyl-1-(3-fluoro-2H-indazol-5-yl)-2-(4-methoxy-2-methylphenyl)ethenyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-2-cyclopropyl-1-(3-fluoro-2H-indazol-5-yl)-2-(4-methoxy-2-methylphenyl)ethenyl]phenyl]prop-2-enoic acid has a molecular weight of 468.53 g/mol, XLogP of 6.49, 7 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-cyclopropyl-1-(3-fluoro-2H-indazol-5-yl)-2-(4-methoxy-2-methylphenyl)ethenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 71745356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).