2-[4-[[5-[4-(difluoromethoxy)phenyl]-2-methylfuran-3-carbonyl]amino]phenyl]acetic acid

C21H17F2NO5 — CID 11418178

IUPAC2-[4-[[5-[4-(difluoromethoxy)phenyl]-2-methylfuran-3-carbonyl]amino]phenyl]acetic acid
SMILESCc1oc(-c2ccc(OC(F)F)cc2)cc1C(=O)Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C21H17F2NO5/c1-12-17(20(27)24-15-6-2-13(3-7-15)10-19(25)26)11-18(28-12)14-4-8-16(9-5-14)29-21(22)23/h2-9,11,21H,10H2,1H3,(H,24,27)(H,25,26)
InChIKeyOWFGZZLMHMBSOM-UHFFFAOYSA-N
MW401.37 g/mol
LogP4.74
Rot. Bonds7

About 2-[4-[[5-[4-(difluoromethoxy)phenyl]-2-methylfuran-3-carbonyl]amino]phenyl]acetic acid

2-[4-[[5-[4-(difluoromethoxy)phenyl]-2-methylfuran-3-carbonyl]amino]phenyl]acetic acid (PubChem CID 11418178) has the molecular formula C21H17F2NO5 and a molecular weight of 401.37 g/mol. Its IUPAC name is 2-[4-[[5-[4-(difluoromethoxy)phenyl]-2-methylfuran-3-carbonyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[5-[4-(difluoromethoxy)phenyl]-2-methylfuran-3-carbonyl]amino]phenyl]acetic acid
PubChem CID11418178
Molecular FormulaC21H17F2NO5
Molecular Weight401.37 g/mol
Exact Mass401.11
IUPAC Name2-[4-[[5-[4-(difluoromethoxy)phenyl]-2-methylfuran-3-carbonyl]amino]phenyl]acetic acid
SMILESCc1oc(-c2ccc(OC(F)F)cc2)cc1C(=O)Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C21H17F2NO5/c1-12-17(20(27)24-15-6-2-13(3-7-15)10-19(25)26)11-18(28-12)14-4-8-16(9-5-14)29-21(22)23/h2-9,11,21H,10H2,1H3,(H,24,27)(H,25,26)
InChIKeyOWFGZZLMHMBSOM-UHFFFAOYSA-N
XLogP4.74
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[4-(difluoromethoxy)phenyl]-2-methylfuran-3-carbonyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[5-[4-(difluoromethoxy)phenyl]-2-methylfuran-3-carbonyl]amino]phenyl]acetic acid (CID 11418178) is 2-[4-[[5-[4-(difluoromethoxy)phenyl]-2-methylfuran-3-carbonyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[5-[4-(difluoromethoxy)phenyl]-2-methylfuran-3-carbonyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[5-[4-(difluoromethoxy)phenyl]-2-methylfuran-3-carbonyl]amino]phenyl]acetic acid is Cc1oc(-c2ccc(OC(F)F)cc2)cc1C(=O)Nc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[[5-[4-(difluoromethoxy)phenyl]-2-methylfuran-3-carbonyl]amino]phenyl]acetic acid?
The InChIKey is OWFGZZLMHMBSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2NO5/c1-12-17(20(27)24-15-6-2-13(3-7-15)10-19(25)26)11-18(28-12)14-4-8-16(9-5-14)29-21(22)23/h2-9,11,21H,10H2,1H3,(H,24,27)(H,25,26).
What are the key properties of 2-[4-[[5-[4-(difluoromethoxy)phenyl]-2-methylfuran-3-carbonyl]amino]phenyl]acetic acid?
2-[4-[[5-[4-(difluoromethoxy)phenyl]-2-methylfuran-3-carbonyl]amino]phenyl]acetic acid has a molecular weight of 401.37 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[4-(difluoromethoxy)phenyl]-2-methylfuran-3-carbonyl]amino]phenyl]acetic acid is sourced from PubChem (CID 11418178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).