(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-[3-methyl-4-(2-oxopropoxy)phenyl]but-1-enyl]phenyl]prop-2-enoic acid

C30H28N2O4 — CID 123557920

IUPAC(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-[3-methyl-4-(2-oxopropoxy)phenyl]but-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(OCC(C)=O)c(C)c1
InChIInChI=1S/C30H28N2O4/c1-4-26(23-11-13-28(19(2)15-23)36-18-20(3)33)30(24-10-12-27-25(16-24)17-31-32-27)22-8-5-21(6-9-22)7-14-29(34)35/h5-17H,4,18H2,1-3H3,(H,31,32)(H,34,35)/b14-7+,30-26+
InChIKeyQEKARFXFNMCFPS-ZJLINRTISA-N
MW480.56 g/mol
LogP6.31
Rot. Bonds9

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

(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-[3-methyl-4-(2-oxopropoxy)phenyl]but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 123557920) has the molecular formula C30H28N2O4 and a molecular weight of 480.56 g/mol. Its IUPAC name is (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-[3-methyl-4-(2-oxopropoxy)phenyl]but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-[3-methyl-4-(2-oxopropoxy)phenyl]but-1-enyl]phenyl]prop-2-enoic acid
PubChem CID123557920
Molecular FormulaC30H28N2O4
Molecular Weight480.56 g/mol
Exact Mass480.20
IUPAC Name(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-[3-methyl-4-(2-oxopropoxy)phenyl]but-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(OCC(C)=O)c(C)c1
InChIInChI=1S/C30H28N2O4/c1-4-26(23-11-13-28(19(2)15-23)36-18-20(3)33)30(24-10-12-27-25(16-24)17-31-32-27)22-8-5-21(6-9-22)7-14-29(34)35/h5-17H,4,18H2,1-3H3,(H,31,32)(H,34,35)/b14-7+,30-26+
InChIKeyQEKARFXFNMCFPS-ZJLINRTISA-N
XLogP6.31
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.56
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-[3-methyl-4-(2-oxopropoxy)phenyl]but-1-enyl]phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[1-(1H-indazol-5-yl)-2-(3-methyl-4-phenoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66802814
3-[4-[1-(1H-indazol-5-yl)-2-pyrimidin-5-ylbut-1-enyl]phenyl]prop-2-enoic acid
CID 66802169
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)-1-(1H-indazol-5-yl)-2-(4-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793245
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
(E)-3-[4-[1-(1H-indazol-5-yl)-2-(4-pyrimidin-5-ylphenyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 123873145
3-[4-[1-(1H-indazol-5-yl)-2-(2-methoxy-4-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66802336
(E)-3-[4-[(E)-2-[4-(2-hydroxyethoxy)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66802597
3-[4-[2-[4-(carboxymethyl)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66800011
(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(4-methoxy-2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793197

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-[3-methyl-4-(2-oxopropoxy)phenyl]but-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-[3-methyl-4-(2-oxopropoxy)phenyl]but-1-enyl]phenyl]prop-2-enoic acid (CID 123557920) is (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-[3-methyl-4-(2-oxopropoxy)phenyl]but-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-[3-methyl-4-(2-oxopropoxy)phenyl]but-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-[3-methyl-4-(2-oxopropoxy)phenyl]but-1-enyl]phenyl]prop-2-enoic acid is CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(OCC(C)=O)c(C)c1.
What is the InChIKey of (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-[3-methyl-4-(2-oxopropoxy)phenyl]but-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is QEKARFXFNMCFPS-ZJLINRTISA-N. The full InChI is InChI=1S/C30H28N2O4/c1-4-26(23-11-13-28(19(2)15-23)36-18-20(3)33)30(24-10-12-27-25(16-24)17-31-32-27)22-8-5-21(6-9-22)7-14-29(34)35/h5-17H,4,18H2,1-3H3,(H,31,32)(H,34,35)/b14-7+,30-26+.
What are the key properties of (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-[3-methyl-4-(2-oxopropoxy)phenyl]but-1-enyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-[3-methyl-4-(2-oxopropoxy)phenyl]but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 480.56 g/mol, XLogP of 6.31, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-[3-methyl-4-(2-oxopropoxy)phenyl]but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 123557920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).