4-[[1-[5-(3-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoic acid

C24H27NO4 — CID 68512380

IUPAC4-[[1-[5-(3-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoic acid
SMILESCOc1cccc(-c2cc(C(CC(C)C)Nc3ccc(C(=O)O)cc3)c(C)o2)c1
InChIInChI=1S/C24H27NO4/c1-15(2)12-22(25-19-10-8-17(9-11-19)24(26)27)21-14-23(29-16(21)3)18-6-5-7-20(13-18)28-4/h5-11,13-15,22,25H,12H2,1-4H3,(H,26,27)
InChIKeyJEMMJHXGKCVPSX-UHFFFAOYSA-N
MW393.48 g/mol
LogP6.16
Rot. Bonds8

About 4-[[1-[5-(3-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoic acid

4-[[1-[5-(3-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoic acid (PubChem CID 68512380) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is 4-[[1-[5-(3-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[1-[5-(3-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoic acid
PubChem CID68512380
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name4-[[1-[5-(3-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoic acid
SMILESCOc1cccc(-c2cc(C(CC(C)C)Nc3ccc(C(=O)O)cc3)c(C)o2)c1
InChIInChI=1S/C24H27NO4/c1-15(2)12-22(25-19-10-8-17(9-11-19)24(26)27)21-14-23(29-16(21)3)18-6-5-7-20(13-18)28-4/h5-11,13-15,22,25H,12H2,1-4H3,(H,26,27)
InChIKeyJEMMJHXGKCVPSX-UHFFFAOYSA-N
XLogP6.16
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.48
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-[[1-[5-(3-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid
CID 59529401
4-[[1-[5-(4-fluoro-2-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoic acid
CID 68511649
4-[[cyclobutyl-(2-methyl-5-phenylfuran-3-yl)methyl]amino]benzoic acid
CID 68514202
5-(3-methoxyphenyl)-2,3-dimethylfuran
CID 70996763
4-[5-(3-methoxyphenyl)-3-(morpholin-4-ylmethyl)furan-2-yl]benzoic acid
CID 15527513
3-[methyl-[4-[1-(2-methyl-5-phenylfuran-3-yl)pentylamino]benzoyl]amino]propanoic acid
CID 59529370
4-[2-(3-methoxyphenoxy)propanoylamino]benzoic acid
CID 43905180
4-[[3-(3-methoxyphenyl)-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]amino]benzoic acid
CID 141169796
4-[(3-methoxyphenyl)carbamoylamino]benzoic acid
CID 4286151
4-[cyclohexyl-[5-(4-methoxyphenyl)-2-methylfuran-3-yl]methoxy]benzoic acid
CID 68514292
3-[4-[cyclohexyl(hydroxy)methyl]-5-methylfuran-2-yl]benzoic acid
CID 68511981
4-[2-(3-methoxyanilino)-1,3-oxazol-5-yl]benzoic acid
CID 166108179

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[5-(3-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoic acid?
The IUPAC name of 4-[[1-[5-(3-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoic acid (CID 68512380) is 4-[[1-[5-(3-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoic acid.
What is the SMILES notation for 4-[[1-[5-(3-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoic acid?
The canonical SMILES for 4-[[1-[5-(3-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoic acid is COc1cccc(-c2cc(C(CC(C)C)Nc3ccc(C(=O)O)cc3)c(C)o2)c1.
What is the InChIKey of 4-[[1-[5-(3-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoic acid?
The InChIKey is JEMMJHXGKCVPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4/c1-15(2)12-22(25-19-10-8-17(9-11-19)24(26)27)21-14-23(29-16(21)3)18-6-5-7-20(13-18)28-4/h5-11,13-15,22,25H,12H2,1-4H3,(H,26,27).
What are the key properties of 4-[[1-[5-(3-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoic acid?
4-[[1-[5-(3-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoic acid has a molecular weight of 393.48 g/mol, XLogP of 6.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[5-(3-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoic acid is sourced from PubChem (CID 68512380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).