3-[1-butyl-5-[5-chloro-2-[(2-methoxycarbonylphenyl)methoxy]-4-methylphenyl]pyrazol-4-yl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoic acid

C35H35ClN2O8 — CID 70008274

IUPAC3-[1-butyl-5-[5-chloro-2-[(2-methoxycarbonylphenyl)methoxy]-4-methylphenyl]pyrazol-4-yl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoic acid
SMILESCCCCn1ncc(C=C(Cc2cc3c(cc2OC)OCO3)C(=O)O)c1-c1cc(Cl)c(C)cc1OCc1ccccc1C(=O)OC
InChIInChI=1S/C35H35ClN2O8/c1-5-6-11-38-33(27-16-28(36)21(2)12-30(27)44-19-22-9-7-8-10-26(22)35(41)43-4)25(18-37-38)14-24(34(39)40)13-23-15-31-32(46-20-45-31)17-29(23)42-3/h7-10,12,14-18H,5-6,11,13,19-20H2,1-4H3,(H,39,40)
InChIKeyGENKEJRVQVTSQG-UHFFFAOYSA-N
MW647.12 g/mol
LogP7.13
Rot. Bonds13

About 3-[1-butyl-5-[5-chloro-2-[(2-methoxycarbonylphenyl)methoxy]-4-methylphenyl]pyrazol-4-yl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoic acid

3-[1-butyl-5-[5-chloro-2-[(2-methoxycarbonylphenyl)methoxy]-4-methylphenyl]pyrazol-4-yl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoic acid (PubChem CID 70008274) has the molecular formula C35H35ClN2O8 and a molecular weight of 647.12 g/mol. Its IUPAC name is 3-[1-butyl-5-[5-chloro-2-[(2-methoxycarbonylphenyl)methoxy]-4-methylphenyl]pyrazol-4-yl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[1-butyl-5-[5-chloro-2-[(2-methoxycarbonylphenyl)methoxy]-4-methylphenyl]pyrazol-4-yl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoic acid
PubChem CID70008274
Molecular FormulaC35H35ClN2O8
Molecular Weight647.12 g/mol
Exact Mass646.21
IUPAC Name3-[1-butyl-5-[5-chloro-2-[(2-methoxycarbonylphenyl)methoxy]-4-methylphenyl]pyrazol-4-yl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoic acid
SMILESCCCCn1ncc(C=C(Cc2cc3c(cc2OC)OCO3)C(=O)O)c1-c1cc(Cl)c(C)cc1OCc1ccccc1C(=O)OC
InChIInChI=1S/C35H35ClN2O8/c1-5-6-11-38-33(27-16-28(36)21(2)12-30(27)44-19-22-9-7-8-10-26(22)35(41)43-4)25(18-37-38)14-24(34(39)40)13-23-15-31-32(46-20-45-31)17-29(23)42-3/h7-10,12,14-18H,5-6,11,13,19-20H2,1-4H3,(H,39,40)
InChIKeyGENKEJRVQVTSQG-UHFFFAOYSA-N
XLogP7.13
TPSA118.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.12
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[1-butyl-5-[5-chloro-2-[(2-methoxycarbonylphenyl)methoxy]-4-methylphenyl]pyrazol-4-yl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]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

Frequently Asked Questions

What is the IUPAC name of 3-[1-butyl-5-[5-chloro-2-[(2-methoxycarbonylphenyl)methoxy]-4-methylphenyl]pyrazol-4-yl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoic acid?
The IUPAC name of 3-[1-butyl-5-[5-chloro-2-[(2-methoxycarbonylphenyl)methoxy]-4-methylphenyl]pyrazol-4-yl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoic acid (CID 70008274) is 3-[1-butyl-5-[5-chloro-2-[(2-methoxycarbonylphenyl)methoxy]-4-methylphenyl]pyrazol-4-yl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoic acid.
What is the SMILES notation for 3-[1-butyl-5-[5-chloro-2-[(2-methoxycarbonylphenyl)methoxy]-4-methylphenyl]pyrazol-4-yl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoic acid?
The canonical SMILES for 3-[1-butyl-5-[5-chloro-2-[(2-methoxycarbonylphenyl)methoxy]-4-methylphenyl]pyrazol-4-yl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoic acid is CCCCn1ncc(C=C(Cc2cc3c(cc2OC)OCO3)C(=O)O)c1-c1cc(Cl)c(C)cc1OCc1ccccc1C(=O)OC.
What is the InChIKey of 3-[1-butyl-5-[5-chloro-2-[(2-methoxycarbonylphenyl)methoxy]-4-methylphenyl]pyrazol-4-yl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoic acid?
The InChIKey is GENKEJRVQVTSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35ClN2O8/c1-5-6-11-38-33(27-16-28(36)21(2)12-30(27)44-19-22-9-7-8-10-26(22)35(41)43-4)25(18-37-38)14-24(34(39)40)13-23-15-31-32(46-20-45-31)17-29(23)42-3/h7-10,12,14-18H,5-6,11,13,19-20H2,1-4H3,(H,39,40).
What are the key properties of 3-[1-butyl-5-[5-chloro-2-[(2-methoxycarbonylphenyl)methoxy]-4-methylphenyl]pyrazol-4-yl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoic acid?
3-[1-butyl-5-[5-chloro-2-[(2-methoxycarbonylphenyl)methoxy]-4-methylphenyl]pyrazol-4-yl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoic acid has a molecular weight of 647.12 g/mol, XLogP of 7.13, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-butyl-5-[5-chloro-2-[(2-methoxycarbonylphenyl)methoxy]-4-methylphenyl]pyrazol-4-yl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoic acid is sourced from PubChem (CID 70008274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).