3-[4-[2-(3-cyclohexyloxyphenyl)-1-(4-fluoro-1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid

C32H31FN2O3 — CID 66800122

IUPAC3-[4-[2-(3-cyclohexyloxyphenyl)-1-(4-fluoro-1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCCC(=C(c1ccc(C=CC(=O)O)cc1)c1ccc2[nH]ncc2c1F)c1cccc(OC2CCCCC2)c1
InChIInChI=1S/C32H31FN2O3/c1-2-26(23-7-6-10-25(19-23)38-24-8-4-3-5-9-24)31(22-14-11-21(12-15-22)13-18-30(36)37)27-16-17-29-28(32(27)33)20-34-35-29/h6-7,10-20,24H,2-5,8-9H2,1H3,(H,34,35)(H,36,37)
InChIKeyLSGVKKAUSWQZLE-UHFFFAOYSA-N
MW510.61 g/mol
LogP7.88
Rot. Bonds8

About 3-[4-[2-(3-cyclohexyloxyphenyl)-1-(4-fluoro-1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid

3-[4-[2-(3-cyclohexyloxyphenyl)-1-(4-fluoro-1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 66800122) has the molecular formula C32H31FN2O3 and a molecular weight of 510.61 g/mol. Its IUPAC name is 3-[4-[2-(3-cyclohexyloxyphenyl)-1-(4-fluoro-1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[2-(3-cyclohexyloxyphenyl)-1-(4-fluoro-1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
PubChem CID66800122
Molecular FormulaC32H31FN2O3
Molecular Weight510.61 g/mol
Exact Mass510.23
IUPAC Name3-[4-[2-(3-cyclohexyloxyphenyl)-1-(4-fluoro-1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCCC(=C(c1ccc(C=CC(=O)O)cc1)c1ccc2[nH]ncc2c1F)c1cccc(OC2CCCCC2)c1
InChIInChI=1S/C32H31FN2O3/c1-2-26(23-7-6-10-25(19-23)38-24-8-4-3-5-9-24)31(22-14-11-21(12-15-22)13-18-30(36)37)27-16-17-29-28(32(27)33)20-34-35-29/h6-7,10-20,24H,2-5,8-9H2,1H3,(H,34,35)(H,36,37)
InChIKeyLSGVKKAUSWQZLE-UHFFFAOYSA-N
XLogP7.88
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.61
LogP ≤ 57.88
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-[(6S,8R)-7-(2-fluoro-2-methylpropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]prop-2-enoic acid
CID 132046174
(E)-3-[4-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]prop-2-enoic acid
CID 132046817
(E)-3-[4-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-fluoro-5-methoxyphenyl]prop-2-enoic acid
CID 132046819
(E)-3-[4-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-2-fluoro-5-methoxyphenyl]prop-2-enoic acid
CID 155566802
6-[3-(Benzyloxy)phenyl]-4-(1h-indazol-5-yl)pyrimidin-2(1h)-one
CID 24759583
(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
(E)-3-[4-[(Z)-1-(1H-indazol-5-yl)-3-methoxy-2-phenylprop-1-enyl]phenyl]prop-2-enoic acid
CID 56942247
(E)-3-[4-[(E)-1-(4-methoxy-1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 89820014
(E)-3-[4-[(6S,8R)-7-(2-fluoro-2-methylpropyl)-6,8-dimethyl-8,9-dihydro-3H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyphenyl]prop-2-enoic acid
CID 132046902

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(3-cyclohexyloxyphenyl)-1-(4-fluoro-1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[2-(3-cyclohexyloxyphenyl)-1-(4-fluoro-1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid (CID 66800122) is 3-[4-[2-(3-cyclohexyloxyphenyl)-1-(4-fluoro-1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[2-(3-cyclohexyloxyphenyl)-1-(4-fluoro-1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[2-(3-cyclohexyloxyphenyl)-1-(4-fluoro-1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid is CCC(=C(c1ccc(C=CC(=O)O)cc1)c1ccc2[nH]ncc2c1F)c1cccc(OC2CCCCC2)c1.
What is the InChIKey of 3-[4-[2-(3-cyclohexyloxyphenyl)-1-(4-fluoro-1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is LSGVKKAUSWQZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN2O3/c1-2-26(23-7-6-10-25(19-23)38-24-8-4-3-5-9-24)31(22-14-11-21(12-15-22)13-18-30(36)37)27-16-17-29-28(32(27)33)20-34-35-29/h6-7,10-20,24H,2-5,8-9H2,1H3,(H,34,35)(H,36,37).
What are the key properties of 3-[4-[2-(3-cyclohexyloxyphenyl)-1-(4-fluoro-1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?
3-[4-[2-(3-cyclohexyloxyphenyl)-1-(4-fluoro-1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 510.61 g/mol, XLogP of 7.88, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(3-cyclohexyloxyphenyl)-1-(4-fluoro-1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66800122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).