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

C24H26FNO4 — CID 68511649

IUPAC4-[[1-[5-(4-fluoro-2-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoic acid
SMILESCOc1cc(F)ccc1-c1cc(C(CC(C)C)Nc2ccc(C(=O)O)cc2)c(C)o1
InChIInChI=1S/C24H26FNO4/c1-14(2)11-21(26-18-8-5-16(6-9-18)24(27)28)20-13-23(30-15(20)3)19-10-7-17(25)12-22(19)29-4/h5-10,12-14,21,26H,11H2,1-4H3,(H,27,28)
InChIKeyBDYJMXOQYPRBLW-UHFFFAOYSA-N
MW411.47 g/mol
LogP6.30
Rot. Bonds8

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

4-[[1-[5-(4-fluoro-2-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoic acid (PubChem CID 68511649) has the molecular formula C24H26FNO4 and a molecular weight of 411.47 g/mol. Its IUPAC name is 4-[[1-[5-(4-fluoro-2-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[1-[5-(4-fluoro-2-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoic acid
PubChem CID68511649
Molecular FormulaC24H26FNO4
Molecular Weight411.47 g/mol
Exact Mass411.18
IUPAC Name4-[[1-[5-(4-fluoro-2-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoic acid
SMILESCOc1cc(F)ccc1-c1cc(C(CC(C)C)Nc2ccc(C(=O)O)cc2)c(C)o1
InChIInChI=1S/C24H26FNO4/c1-14(2)11-21(26-18-8-5-16(6-9-18)24(27)28)20-13-23(30-15(20)3)19-10-7-17(25)12-22(19)29-4/h5-10,12-14,21,26H,11H2,1-4H3,(H,27,28)
InChIKeyBDYJMXOQYPRBLW-UHFFFAOYSA-N
XLogP6.30
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.47
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[5-(4-fluoro-2-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoic acid?
The IUPAC name of 4-[[1-[5-(4-fluoro-2-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoic acid (CID 68511649) is 4-[[1-[5-(4-fluoro-2-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoic acid.
What is the SMILES notation for 4-[[1-[5-(4-fluoro-2-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoic acid?
The canonical SMILES for 4-[[1-[5-(4-fluoro-2-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoic acid is COc1cc(F)ccc1-c1cc(C(CC(C)C)Nc2ccc(C(=O)O)cc2)c(C)o1.
What is the InChIKey of 4-[[1-[5-(4-fluoro-2-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoic acid?
The InChIKey is BDYJMXOQYPRBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FNO4/c1-14(2)11-21(26-18-8-5-16(6-9-18)24(27)28)20-13-23(30-15(20)3)19-10-7-17(25)12-22(19)29-4/h5-10,12-14,21,26H,11H2,1-4H3,(H,27,28).
What are the key properties of 4-[[1-[5-(4-fluoro-2-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoic acid?
4-[[1-[5-(4-fluoro-2-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoic acid has a molecular weight of 411.47 g/mol, XLogP of 6.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[5-(4-fluoro-2-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoic acid is sourced from PubChem (CID 68511649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).