(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(2-methylpropanoyl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoic acid

C30H26ClFN2O3 — CID 66806701

IUPAC(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(2-methylpropanoyl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2c(cnn2C(=O)C(C)C)c1)c1ccc(F)cc1Cl
InChIInChI=1S/C30H26ClFN2O3/c1-4-24(25-12-11-23(32)16-26(25)31)29(20-8-5-19(6-9-20)7-14-28(35)36)21-10-13-27-22(15-21)17-33-34(27)30(37)18(2)3/h5-18H,4H2,1-3H3,(H,35,36)/b14-7+,29-24+
InChIKeyIEJNCIZDOZFICI-MTSWAYFVSA-N
MW517.00 g/mol
LogP7.59
Rot. Bonds7

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

(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(2-methylpropanoyl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 66806701) has the molecular formula C30H26ClFN2O3 and a molecular weight of 517.00 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(2-methylpropanoyl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(2-methylpropanoyl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoic acid
PubChem CID66806701
Molecular FormulaC30H26ClFN2O3
Molecular Weight517.00 g/mol
Exact Mass516.16
IUPAC Name(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(2-methylpropanoyl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2c(cnn2C(=O)C(C)C)c1)c1ccc(F)cc1Cl
InChIInChI=1S/C30H26ClFN2O3/c1-4-24(25-12-11-23(32)16-26(25)31)29(20-8-5-19(6-9-20)7-14-28(35)36)21-10-13-27-22(15-21)17-33-34(27)30(37)18(2)3/h5-18H,4H2,1-3H3,(H,35,36)/b14-7+,29-24+
InChIKeyIEJNCIZDOZFICI-MTSWAYFVSA-N
XLogP7.59
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.00
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Brilanestrant
CID 56941241
(E)-3-(4-((E)-2-(2-chlorophenyl)-1-(1H-indazol-5-yl)but-1-en-1-yl)phenyl)acrylic acid
CID 56940798
(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1-methylindazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793358
3-[[4-[(1S)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304145
3-[[4-[1-[5-[2-Chloro-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304147
3-[[4-[1-[5-[2-Chloro-4-(trifluoromethyl)phenyl]indazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304151
(E)-3-[4-[(E)-1-(1-methylindazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 155537645
3-[[4-[(1R)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304208
(E)-3-[1-[(2,6-dichlorophenyl)methyl]-3-ethylindazol-6-yl]prop-2-enoic acid
CID 68184012
(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(4-pyrazol-1-ylphenyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 178306840
(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[4-(2-methylpyrazol-3-yl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid
CID 178313546
(E)-3-[1-[(2-chloro-4-fluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid
CID 11596442

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(2-methylpropanoyl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(2-methylpropanoyl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoic acid (CID 66806701) is (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(2-methylpropanoyl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(2-methylpropanoyl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(2-methylpropanoyl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoic acid is CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2c(cnn2C(=O)C(C)C)c1)c1ccc(F)cc1Cl.
What is the InChIKey of (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(2-methylpropanoyl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is IEJNCIZDOZFICI-MTSWAYFVSA-N. The full InChI is InChI=1S/C30H26ClFN2O3/c1-4-24(25-12-11-23(32)16-26(25)31)29(20-8-5-19(6-9-20)7-14-28(35)36)21-10-13-27-22(15-21)17-33-34(27)30(37)18(2)3/h5-18H,4H2,1-3H3,(H,35,36)/b14-7+,29-24+.
What are the key properties of (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(2-methylpropanoyl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(2-methylpropanoyl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 517.00 g/mol, XLogP of 7.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(2-methylpropanoyl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66806701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).