(E)-3-[4-[(E)-2-cyclobutyl-2-phenyl-1-[4-(1H-pyrazol-4-yl)phenyl]ethenyl]phenyl]prop-2-enoic acid

C30H26N2O2 — CID 78425809

IUPAC(E)-3-[4-[(E)-2-cyclobutyl-2-phenyl-1-[4-(1H-pyrazol-4-yl)phenyl]ethenyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(/C(=C(\c2ccccc2)C2CCC2)c2ccc(-c3cn[nH]c3)cc2)cc1
InChIInChI=1S/C30H26N2O2/c33-28(34)18-11-21-9-12-25(13-10-21)30(26-16-14-22(15-17-26)27-19-31-32-20-27)29(24-7-4-8-24)23-5-2-1-3-6-23/h1-3,5-6,9-20,24H,4,7-8H2,(H,31,32)(H,33,34)/b18-11+,30-29-
InChIKeyXNLMDOSANHWAGK-GLDINAPMSA-N
MW446.55 g/mol
LogP6.93
Rot. Bonds7

About (E)-3-[4-[(E)-2-cyclobutyl-2-phenyl-1-[4-(1H-pyrazol-4-yl)phenyl]ethenyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(E)-2-cyclobutyl-2-phenyl-1-[4-(1H-pyrazol-4-yl)phenyl]ethenyl]phenyl]prop-2-enoic acid (PubChem CID 78425809) has the molecular formula C30H26N2O2 and a molecular weight of 446.55 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-cyclobutyl-2-phenyl-1-[4-(1H-pyrazol-4-yl)phenyl]ethenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-2-cyclobutyl-2-phenyl-1-[4-(1H-pyrazol-4-yl)phenyl]ethenyl]phenyl]prop-2-enoic acid
PubChem CID78425809
Molecular FormulaC30H26N2O2
Molecular Weight446.55 g/mol
Exact Mass446.20
IUPAC Name(E)-3-[4-[(E)-2-cyclobutyl-2-phenyl-1-[4-(1H-pyrazol-4-yl)phenyl]ethenyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(/C(=C(\c2ccccc2)C2CCC2)c2ccc(-c3cn[nH]c3)cc2)cc1
InChIInChI=1S/C30H26N2O2/c33-28(34)18-11-21-9-12-25(13-10-21)30(26-16-14-22(15-17-26)27-19-31-32-20-27)29(24-7-4-8-24)23-5-2-1-3-6-23/h1-3,5-6,9-20,24H,4,7-8H2,(H,31,32)(H,33,34)/b18-11+,30-29-
InChIKeyXNLMDOSANHWAGK-GLDINAPMSA-N
XLogP6.93
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 56.93
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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Related Compounds

ethyl (E)-3-[4-[(E)-2-(2-chloro-4-cyanophenyl)-2-cyclobutyl-1-[4-(1H-pyrazol-4-yl)phenyl]ethenyl]phenyl]prop-2-enoate
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(E)-1-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]pent-1-en-3-one
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ethyl (E)-3-[4-[(E)-2-cyclobutyl-2-phenyl-1-(4-piperazin-1-ylphenyl)ethenyl]phenyl]prop-2-enoate
CID 140753678
(E)-3-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-(2-methoxy-5-methylpyrimidin-4-yl)ethenyl]phenyl]prop-2-enoic acid
CID 118014918
3-[4-[2-(3-chloro-4-pyridinyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid
CID 66803124
3-[4-[2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 66802992
(E)-3-[4-[(E)-2-cyclobutyl-1-(1H-indazol-5-yl)-2-(2-isocyano-4-methoxyphenyl)ethenyl]phenyl]prop-2-enoic acid
CID 123200104
3-[4-[2-(2-chlorophenyl)-2-cyclobutyl-1-imidazo[1,2-a]pyridin-6-ylethenyl]phenyl]prop-2-enoic acid
CID 123785044
(E)-3-[4-[(E)-2-cyclobutyl-2-(6-ethoxy-4-methyl-3-pyridinyl)-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid
CID 71745166
3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid
CID 66793385
3-[4-[2-(2-chloro-4-fluorophenyl)-2-cyclobutyl-1-[4-(1,3-thiazol-5-yl)phenyl]ethenyl]phenyl]prop-2-enoic acid
CID 123139458
(E)-3-[4-[(E)-2-(2-cyano-4-fluorophenyl)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid
CID 71747517

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-2-cyclobutyl-2-phenyl-1-[4-(1H-pyrazol-4-yl)phenyl]ethenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-2-cyclobutyl-2-phenyl-1-[4-(1H-pyrazol-4-yl)phenyl]ethenyl]phenyl]prop-2-enoic acid (CID 78425809) is (E)-3-[4-[(E)-2-cyclobutyl-2-phenyl-1-[4-(1H-pyrazol-4-yl)phenyl]ethenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-2-cyclobutyl-2-phenyl-1-[4-(1H-pyrazol-4-yl)phenyl]ethenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-2-cyclobutyl-2-phenyl-1-[4-(1H-pyrazol-4-yl)phenyl]ethenyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(/C(=C(\c2ccccc2)C2CCC2)c2ccc(-c3cn[nH]c3)cc2)cc1.
What is the InChIKey of (E)-3-[4-[(E)-2-cyclobutyl-2-phenyl-1-[4-(1H-pyrazol-4-yl)phenyl]ethenyl]phenyl]prop-2-enoic acid?
The InChIKey is XNLMDOSANHWAGK-GLDINAPMSA-N. The full InChI is InChI=1S/C30H26N2O2/c33-28(34)18-11-21-9-12-25(13-10-21)30(26-16-14-22(15-17-26)27-19-31-32-20-27)29(24-7-4-8-24)23-5-2-1-3-6-23/h1-3,5-6,9-20,24H,4,7-8H2,(H,31,32)(H,33,34)/b18-11+,30-29-.
What are the key properties of (E)-3-[4-[(E)-2-cyclobutyl-2-phenyl-1-[4-(1H-pyrazol-4-yl)phenyl]ethenyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-2-cyclobutyl-2-phenyl-1-[4-(1H-pyrazol-4-yl)phenyl]ethenyl]phenyl]prop-2-enoic acid has a molecular weight of 446.55 g/mol, XLogP of 6.93, 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)-2-cyclobutyl-2-phenyl-1-[4-(1H-pyrazol-4-yl)phenyl]ethenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 78425809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).