4-[2-[3-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]phenyl]oxiran-2-yl]benzoic acid

C26H19F2NO7 — CID 175185040

IUPAC4-[2-[3-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]phenyl]oxiran-2-yl]benzoic acid
SMILESC[C@]1(C(=O)Nc2cccc(C3(c4ccc(C(=O)O)cc4)CO3)c2)COc2cc3c(cc21)OC(F)(F)O3
InChIInChI=1S/C26H19F2NO7/c1-24(12-33-19-11-21-20(10-18(19)24)35-26(27,28)36-21)23(32)29-17-4-2-3-16(9-17)25(13-34-25)15-7-5-14(6-8-15)22(30)31/h2-11H,12-13H2,1H3,(H,29,32)(H,30,31)/t24-,25?/m0/s1
InChIKeyWESBTFCSEBRPCQ-SKCDSABHSA-N
MW495.43 g/mol
LogP4.27
Rot. Bonds5

About 4-[2-[3-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]phenyl]oxiran-2-yl]benzoic acid

4-[2-[3-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]phenyl]oxiran-2-yl]benzoic acid (PubChem CID 175185040) has the molecular formula C26H19F2NO7 and a molecular weight of 495.43 g/mol. Its IUPAC name is 4-[2-[3-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]phenyl]oxiran-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[3-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]phenyl]oxiran-2-yl]benzoic acid
PubChem CID175185040
Molecular FormulaC26H19F2NO7
Molecular Weight495.43 g/mol
Exact Mass495.11
IUPAC Name4-[2-[3-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]phenyl]oxiran-2-yl]benzoic acid
SMILESC[C@]1(C(=O)Nc2cccc(C3(c4ccc(C(=O)O)cc4)CO3)c2)COc2cc3c(cc21)OC(F)(F)O3
InChIInChI=1S/C26H19F2NO7/c1-24(12-33-19-11-21-20(10-18(19)24)35-26(27,28)36-21)23(32)29-17-4-2-3-16(9-17)25(13-34-25)15-7-5-14(6-8-15)22(30)31/h2-11H,12-13H2,1H3,(H,29,32)(H,30,31)/t24-,25?/m0/s1
InChIKeyWESBTFCSEBRPCQ-SKCDSABHSA-N
XLogP4.27
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.43
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 4-[2-[3-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]phenyl]oxiran-2-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]phenyl]oxiran-2-yl]benzoic acid?
The IUPAC name of 4-[2-[3-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]phenyl]oxiran-2-yl]benzoic acid (CID 175185040) is 4-[2-[3-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]phenyl]oxiran-2-yl]benzoic acid.
What is the SMILES notation for 4-[2-[3-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]phenyl]oxiran-2-yl]benzoic acid?
The canonical SMILES for 4-[2-[3-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]phenyl]oxiran-2-yl]benzoic acid is C[C@]1(C(=O)Nc2cccc(C3(c4ccc(C(=O)O)cc4)CO3)c2)COc2cc3c(cc21)OC(F)(F)O3.
What is the InChIKey of 4-[2-[3-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]phenyl]oxiran-2-yl]benzoic acid?
The InChIKey is WESBTFCSEBRPCQ-SKCDSABHSA-N. The full InChI is InChI=1S/C26H19F2NO7/c1-24(12-33-19-11-21-20(10-18(19)24)35-26(27,28)36-21)23(32)29-17-4-2-3-16(9-17)25(13-34-25)15-7-5-14(6-8-15)22(30)31/h2-11H,12-13H2,1H3,(H,29,32)(H,30,31)/t24-,25?/m0/s1.
What are the key properties of 4-[2-[3-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]phenyl]oxiran-2-yl]benzoic acid?
4-[2-[3-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]phenyl]oxiran-2-yl]benzoic acid has a molecular weight of 495.43 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]phenyl]oxiran-2-yl]benzoic acid is sourced from PubChem (CID 175185040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).