3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-fluoro-2-methylphenyl]benzoic acid

C25H20FNO5 — CID 59206490

IUPAC3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-fluoro-2-methylphenyl]benzoic acid
SMILESCc1cc(F)c(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1cccc(C(=O)O)c1
InChIInChI=1S/C25H20FNO5/c1-14-9-19(26)20(12-18(14)15-3-2-4-16(10-15)23(28)29)27-24(30)25(7-8-25)17-5-6-21-22(11-17)32-13-31-21/h2-6,9-12H,7-8,13H2,1H3,(H,27,30)(H,28,29)
InChIKeyWRBARGMICZXPLM-UHFFFAOYSA-N
MW433.44 g/mol
LogP4.90
Rot. Bonds5

About 3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-fluoro-2-methylphenyl]benzoic acid

3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-fluoro-2-methylphenyl]benzoic acid (PubChem CID 59206490) has the molecular formula C25H20FNO5 and a molecular weight of 433.44 g/mol. Its IUPAC name is 3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-fluoro-2-methylphenyl]benzoic acid.

Molecular Properties

Compound Name3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-fluoro-2-methylphenyl]benzoic acid
PubChem CID59206490
Molecular FormulaC25H20FNO5
Molecular Weight433.44 g/mol
Exact Mass433.13
IUPAC Name3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-fluoro-2-methylphenyl]benzoic acid
SMILESCc1cc(F)c(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1cccc(C(=O)O)c1
InChIInChI=1S/C25H20FNO5/c1-14-9-19(26)20(12-18(14)15-3-2-4-16(10-15)23(28)29)27-24(30)25(7-8-25)17-5-6-21-22(11-17)32-13-31-21/h2-6,9-12H,7-8,13H2,1H3,(H,27,30)(H,28,29)
InChIKeyWRBARGMICZXPLM-UHFFFAOYSA-N
XLogP4.90
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-fluoro-2-methylphenyl]benzoic acid with MolForge

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Related Compounds

CID 59206260
CID 59206260
N-[5-[4-(acetamidomethyl)phenyl]-2-fluoro-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen
CID 158937440
3-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-methylphenyl]-N,N-dimethylbenzamide
CID 59206208
3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-4-fluorobenzoic acid
CID 59206233
5-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzene-1,3-dicarboxylic acid;molecular hydrogen
CID 161430344
1-(1,3-benzodioxol-5-yl)-N-(4-methyl-3-phenylphenyl)cyclopropane-1-carboxamide
CID 59206481
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid
CID 59206051
3-[6-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-methyl-3-pyridinyl]-N-methylbenzamide
CID 59166319
N-[3-(4-acetamido-3-fluorophenyl)-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen
CID 157165514
1-(1,3-benzodioxol-5-yl)-N-[2-methyl-3-(3-propan-2-ylphenyl)phenyl]cyclopropane-1-carboxamide
CID 59206330
3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-5-methylbenzoic acid;molecular hydrogen
CID 161340639
CID 59206976
CID 59206976

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-fluoro-2-methylphenyl]benzoic acid?
The IUPAC name of 3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-fluoro-2-methylphenyl]benzoic acid (CID 59206490) is 3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-fluoro-2-methylphenyl]benzoic acid.
What is the SMILES notation for 3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-fluoro-2-methylphenyl]benzoic acid?
The canonical SMILES for 3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-fluoro-2-methylphenyl]benzoic acid is Cc1cc(F)c(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-fluoro-2-methylphenyl]benzoic acid?
The InChIKey is WRBARGMICZXPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FNO5/c1-14-9-19(26)20(12-18(14)15-3-2-4-16(10-15)23(28)29)27-24(30)25(7-8-25)17-5-6-21-22(11-17)32-13-31-21/h2-6,9-12H,7-8,13H2,1H3,(H,27,30)(H,28,29).
What are the key properties of 3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-fluoro-2-methylphenyl]benzoic acid?
3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-fluoro-2-methylphenyl]benzoic acid has a molecular weight of 433.44 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-fluoro-2-methylphenyl]benzoic acid is sourced from PubChem (CID 59206490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).