2-[4-[[5-(4-methoxyphenyl)-2-(trifluoromethyl)furan-3-carbonyl]amino]phenyl]acetic acid

C21H16F3NO5 — CID 11750473

IUPAC2-[4-[[5-(4-methoxyphenyl)-2-(trifluoromethyl)furan-3-carbonyl]amino]phenyl]acetic acid
SMILESCOc1ccc(-c2cc(C(=O)Nc3ccc(CC(=O)O)cc3)c(C(F)(F)F)o2)cc1
InChIInChI=1S/C21H16F3NO5/c1-29-15-8-4-13(5-9-15)17-11-16(19(30-17)21(22,23)24)20(28)25-14-6-2-12(3-7-14)10-18(26)27/h2-9,11H,10H2,1H3,(H,25,28)(H,26,27)
InChIKeyLWPQMYYBARAARU-UHFFFAOYSA-N
MW419.36 g/mol
LogP4.85
Rot. Bonds6

About 2-[4-[[5-(4-methoxyphenyl)-2-(trifluoromethyl)furan-3-carbonyl]amino]phenyl]acetic acid

2-[4-[[5-(4-methoxyphenyl)-2-(trifluoromethyl)furan-3-carbonyl]amino]phenyl]acetic acid (PubChem CID 11750473) has the molecular formula C21H16F3NO5 and a molecular weight of 419.36 g/mol. Its IUPAC name is 2-[4-[[5-(4-methoxyphenyl)-2-(trifluoromethyl)furan-3-carbonyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[5-(4-methoxyphenyl)-2-(trifluoromethyl)furan-3-carbonyl]amino]phenyl]acetic acid
PubChem CID11750473
Molecular FormulaC21H16F3NO5
Molecular Weight419.36 g/mol
Exact Mass419.10
IUPAC Name2-[4-[[5-(4-methoxyphenyl)-2-(trifluoromethyl)furan-3-carbonyl]amino]phenyl]acetic acid
SMILESCOc1ccc(-c2cc(C(=O)Nc3ccc(CC(=O)O)cc3)c(C(F)(F)F)o2)cc1
InChIInChI=1S/C21H16F3NO5/c1-29-15-8-4-13(5-9-15)17-11-16(19(30-17)21(22,23)24)20(28)25-14-6-2-12(3-7-14)10-18(26)27/h2-9,11H,10H2,1H3,(H,25,28)(H,26,27)
InChIKeyLWPQMYYBARAARU-UHFFFAOYSA-N
XLogP4.85
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[[5-(4-methoxyphenyl)-2-(trifluoromethyl)furan-3-carbonyl]amino]phenyl]acetic acid with MolForge

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Related Compounds

3-{3-[(2-Methyl-5-phenyl-3-furoyl)amino]phenyl}acrylic acid
CID 673109
4-{[4-(3-Ethoxyphenyl)-2,6-difluorophenyl]carbamoyl}furan-3-carboxylic acid
CID 23647308
4-{[2-Fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl}furan-3-carboxylic acid
CID 23647309
{4-[3-(5-Methyl-furan-2-yl)-propionylamino]-phenyl}-acetic acid
CID 2988586
4-[(2-Methyl-4,5,6,7-tetrahydro-benzofuran-3-carbonyl)-amino]-benzoic acid
CID 596160
4-[(5-Methyl-2-phenyl-furan-3-carbonyl)-amino]-benzoic acid
CID 603778
3-[(2-Methyl-4,5,6,7-tetrahydro-benzofuran-3-carbonyl)-amino]-benzoic acid
CID 704206
3-{[(5-Tert-butyl-2-methylfuran-3-yl)carbonyl]amino}benzoic acid
CID 778319
3-{3-[(2-Methyl-5-phenyl-furan-3-carbonyl)-amino]-phenyl}-acrylic acid
CID 2258032
4-[(2,5-Dimethyl-furan-3-carbonyl)-amino]-benzoic acid
CID 798037
2-methyl-N,5-diphenyl-3-furamide
CID 716593
N-(4-methoxyphenyl)-2-methyl-5-phenylfuran-3-carboxamide
CID 882779

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(4-methoxyphenyl)-2-(trifluoromethyl)furan-3-carbonyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[5-(4-methoxyphenyl)-2-(trifluoromethyl)furan-3-carbonyl]amino]phenyl]acetic acid (CID 11750473) is 2-[4-[[5-(4-methoxyphenyl)-2-(trifluoromethyl)furan-3-carbonyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[5-(4-methoxyphenyl)-2-(trifluoromethyl)furan-3-carbonyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[5-(4-methoxyphenyl)-2-(trifluoromethyl)furan-3-carbonyl]amino]phenyl]acetic acid is COc1ccc(-c2cc(C(=O)Nc3ccc(CC(=O)O)cc3)c(C(F)(F)F)o2)cc1.
What is the InChIKey of 2-[4-[[5-(4-methoxyphenyl)-2-(trifluoromethyl)furan-3-carbonyl]amino]phenyl]acetic acid?
The InChIKey is LWPQMYYBARAARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3NO5/c1-29-15-8-4-13(5-9-15)17-11-16(19(30-17)21(22,23)24)20(28)25-14-6-2-12(3-7-14)10-18(26)27/h2-9,11H,10H2,1H3,(H,25,28)(H,26,27).
What are the key properties of 2-[4-[[5-(4-methoxyphenyl)-2-(trifluoromethyl)furan-3-carbonyl]amino]phenyl]acetic acid?
2-[4-[[5-(4-methoxyphenyl)-2-(trifluoromethyl)furan-3-carbonyl]amino]phenyl]acetic acid has a molecular weight of 419.36 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(4-methoxyphenyl)-2-(trifluoromethyl)furan-3-carbonyl]amino]phenyl]acetic acid is sourced from PubChem (CID 11750473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).