2-[[2-[1-butyl-4-[[5-(2-carboxyethyl)-6-methoxy-1,3-benzodioxol-2-ylidene]methyl]pyrazol-5-yl]-4-chloro-5-methylphenoxy]methyl]benzoic acid

C34H33ClN2O8 — CID 70101140

IUPAC2-[[2-[1-butyl-4-[[5-(2-carboxyethyl)-6-methoxy-1,3-benzodioxol-2-ylidene]methyl]pyrazol-5-yl]-4-chloro-5-methylphenoxy]methyl]benzoic acid
SMILESCCCCn1ncc(C=C2Oc3cc(CCC(=O)O)c(OC)cc3O2)c1-c1cc(Cl)c(C)cc1OCc1ccccc1C(=O)O
InChIInChI=1S/C34H33ClN2O8/c1-4-5-12-37-33(25-16-26(35)20(2)13-28(25)43-19-22-8-6-7-9-24(22)34(40)41)23(18-36-37)15-32-44-29-14-21(10-11-31(38)39)27(42-3)17-30(29)45-32/h6-9,13-18H,4-5,10-12,19H2,1-3H3,(H,38,39)(H,40,41)
InChIKeyJDVIDRXODVNFHV-UHFFFAOYSA-N
MW633.10 g/mol
LogP7.38
Rot. Bonds13

About 2-[[2-[1-butyl-4-[[5-(2-carboxyethyl)-6-methoxy-1,3-benzodioxol-2-ylidene]methyl]pyrazol-5-yl]-4-chloro-5-methylphenoxy]methyl]benzoic acid

2-[[2-[1-butyl-4-[[5-(2-carboxyethyl)-6-methoxy-1,3-benzodioxol-2-ylidene]methyl]pyrazol-5-yl]-4-chloro-5-methylphenoxy]methyl]benzoic acid (PubChem CID 70101140) has the molecular formula C34H33ClN2O8 and a molecular weight of 633.10 g/mol. Its IUPAC name is 2-[[2-[1-butyl-4-[[5-(2-carboxyethyl)-6-methoxy-1,3-benzodioxol-2-ylidene]methyl]pyrazol-5-yl]-4-chloro-5-methylphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[2-[1-butyl-4-[[5-(2-carboxyethyl)-6-methoxy-1,3-benzodioxol-2-ylidene]methyl]pyrazol-5-yl]-4-chloro-5-methylphenoxy]methyl]benzoic acid
PubChem CID70101140
Molecular FormulaC34H33ClN2O8
Molecular Weight633.10 g/mol
Exact Mass632.19
IUPAC Name2-[[2-[1-butyl-4-[[5-(2-carboxyethyl)-6-methoxy-1,3-benzodioxol-2-ylidene]methyl]pyrazol-5-yl]-4-chloro-5-methylphenoxy]methyl]benzoic acid
SMILESCCCCn1ncc(C=C2Oc3cc(CCC(=O)O)c(OC)cc3O2)c1-c1cc(Cl)c(C)cc1OCc1ccccc1C(=O)O
InChIInChI=1S/C34H33ClN2O8/c1-4-5-12-37-33(25-16-26(35)20(2)13-28(25)43-19-22-8-6-7-9-24(22)34(40)41)23(18-36-37)15-32-44-29-14-21(10-11-31(38)39)27(42-3)17-30(29)45-32/h6-9,13-18H,4-5,10-12,19H2,1-3H3,(H,38,39)(H,40,41)
InChIKeyJDVIDRXODVNFHV-UHFFFAOYSA-N
XLogP7.38
TPSA129.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.10
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[1-butyl-4-[[5-(2-carboxyethyl)-6-methoxy-1,3-benzodioxol-2-ylidene]methyl]pyrazol-5-yl]-4-chloro-5-methylphenoxy]methyl]benzoic acid with MolForge

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Related Compounds

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
methyl 2-[[2-(1-butyl-4-formylpyrazol-5-yl)-5-methoxyphenoxy]methyl]benzoate
CID 11122691
methyl 2-[[2-[1-butyl-4-[(E)-3-ethoxy-2-[(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-oxoprop-1-enyl]pyrazol-5-yl]-5-chlorophenoxy]methyl]benzoate
CID 139895918
2-[[2-[4-[2-carboxy-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]-1-(cyclopropylmethyl)pyrazol-5-yl]-5-methoxyphenoxy]methyl]benzoic acid
CID 70008338
(E)-3-[1-butyl-5-[4-chloro-2-[[2-(dihydroxymethyl)phenyl]methoxy]phenyl]pyrazol-4-yl]-2-[(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)methyl]prop-2-enoic acid
CID 142247601
2-[[2-[2-butyl-5-[(E)-2-carboxy-3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-1-enyl]imidazol-1-yl]-5-methoxyphenoxy]methyl]benzoic acid;ethane
CID 142845188
ethyl (E)-3-[1-butyl-5-[4-chloro-2-(methoxymethoxy)phenyl]pyrazol-4-yl]-2-[(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)methyl]prop-2-enoate
CID 11827800
2-[[5-[4-[(E)-2-carboxy-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]-1-ethylpyrazol-3-yl]-2-methoxyphenoxy]methyl]benzoic acid
CID 70008693
1-(5-chloro-2-methoxy-4-methylphenyl)heptan-4-one
CID 83937509
5-(5-chloro-2-methoxy-4-methylphenyl)pentan-2-one
CID 83937456
3-[1-[(2-chlorophenyl)methyl]-5-methoxypyrazol-4-yl]propanoic acid
CID 115069297
2-[(4-chloro-3-ethylphenoxy)methyl]benzoic acid
CID 43473200

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1-butyl-4-[[5-(2-carboxyethyl)-6-methoxy-1,3-benzodioxol-2-ylidene]methyl]pyrazol-5-yl]-4-chloro-5-methylphenoxy]methyl]benzoic acid?
The IUPAC name of 2-[[2-[1-butyl-4-[[5-(2-carboxyethyl)-6-methoxy-1,3-benzodioxol-2-ylidene]methyl]pyrazol-5-yl]-4-chloro-5-methylphenoxy]methyl]benzoic acid (CID 70101140) is 2-[[2-[1-butyl-4-[[5-(2-carboxyethyl)-6-methoxy-1,3-benzodioxol-2-ylidene]methyl]pyrazol-5-yl]-4-chloro-5-methylphenoxy]methyl]benzoic acid.
What is the SMILES notation for 2-[[2-[1-butyl-4-[[5-(2-carboxyethyl)-6-methoxy-1,3-benzodioxol-2-ylidene]methyl]pyrazol-5-yl]-4-chloro-5-methylphenoxy]methyl]benzoic acid?
The canonical SMILES for 2-[[2-[1-butyl-4-[[5-(2-carboxyethyl)-6-methoxy-1,3-benzodioxol-2-ylidene]methyl]pyrazol-5-yl]-4-chloro-5-methylphenoxy]methyl]benzoic acid is CCCCn1ncc(C=C2Oc3cc(CCC(=O)O)c(OC)cc3O2)c1-c1cc(Cl)c(C)cc1OCc1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-[1-butyl-4-[[5-(2-carboxyethyl)-6-methoxy-1,3-benzodioxol-2-ylidene]methyl]pyrazol-5-yl]-4-chloro-5-methylphenoxy]methyl]benzoic acid?
The InChIKey is JDVIDRXODVNFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClN2O8/c1-4-5-12-37-33(25-16-26(35)20(2)13-28(25)43-19-22-8-6-7-9-24(22)34(40)41)23(18-36-37)15-32-44-29-14-21(10-11-31(38)39)27(42-3)17-30(29)45-32/h6-9,13-18H,4-5,10-12,19H2,1-3H3,(H,38,39)(H,40,41).
What are the key properties of 2-[[2-[1-butyl-4-[[5-(2-carboxyethyl)-6-methoxy-1,3-benzodioxol-2-ylidene]methyl]pyrazol-5-yl]-4-chloro-5-methylphenoxy]methyl]benzoic acid?
2-[[2-[1-butyl-4-[[5-(2-carboxyethyl)-6-methoxy-1,3-benzodioxol-2-ylidene]methyl]pyrazol-5-yl]-4-chloro-5-methylphenoxy]methyl]benzoic acid has a molecular weight of 633.10 g/mol, XLogP of 7.38, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[1-butyl-4-[[5-(2-carboxyethyl)-6-methoxy-1,3-benzodioxol-2-ylidene]methyl]pyrazol-5-yl]-4-chloro-5-methylphenoxy]methyl]benzoic acid is sourced from PubChem (CID 70101140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).