2-[(3,6-difluoro-2-methoxy-4-quinoxalin-2-yloxybenzoyl)amino]pentanedioic acid

C21H17F2N3O7 — CID 139233538

IUPAC2-[(3,6-difluoro-2-methoxy-4-quinoxalin-2-yloxybenzoyl)amino]pentanedioic acid
SMILESCOc1c(F)c(Oc2cnc3ccccc3n2)cc(F)c1C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C21H17F2N3O7/c1-32-19-17(20(29)26-13(21(30)31)6-7-16(27)28)10(22)8-14(18(19)23)33-15-9-24-11-4-2-3-5-12(11)25-15/h2-5,8-9,13H,6-7H2,1H3,(H,26,29)(H,27,28)(H,30,31)
InChIKeyLDLFXQWTRAINBF-UHFFFAOYSA-N
MW461.38 g/mol
LogP2.76
Rot. Bonds9

About 2-[(3,6-difluoro-2-methoxy-4-quinoxalin-2-yloxybenzoyl)amino]pentanedioic acid

2-[(3,6-difluoro-2-methoxy-4-quinoxalin-2-yloxybenzoyl)amino]pentanedioic acid (PubChem CID 139233538) has the molecular formula C21H17F2N3O7 and a molecular weight of 461.38 g/mol. Its IUPAC name is 2-[(3,6-difluoro-2-methoxy-4-quinoxalin-2-yloxybenzoyl)amino]pentanedioic acid.

Molecular Properties

Compound Name2-[(3,6-difluoro-2-methoxy-4-quinoxalin-2-yloxybenzoyl)amino]pentanedioic acid
PubChem CID139233538
Molecular FormulaC21H17F2N3O7
Molecular Weight461.38 g/mol
Exact Mass461.10
IUPAC Name2-[(3,6-difluoro-2-methoxy-4-quinoxalin-2-yloxybenzoyl)amino]pentanedioic acid
SMILESCOc1c(F)c(Oc2cnc3ccccc3n2)cc(F)c1C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C21H17F2N3O7/c1-32-19-17(20(29)26-13(21(30)31)6-7-16(27)28)10(22)8-14(18(19)23)33-15-9-24-11-4-2-3-5-12(11)25-15/h2-5,8-9,13H,6-7H2,1H3,(H,26,29)(H,27,28)(H,30,31)
InChIKeyLDLFXQWTRAINBF-UHFFFAOYSA-N
XLogP2.76
TPSA147.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.38
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,6-difluoro-2-methoxy-4-quinoxalin-2-yloxybenzoyl)amino]pentanedioic acid?
The IUPAC name of 2-[(3,6-difluoro-2-methoxy-4-quinoxalin-2-yloxybenzoyl)amino]pentanedioic acid (CID 139233538) is 2-[(3,6-difluoro-2-methoxy-4-quinoxalin-2-yloxybenzoyl)amino]pentanedioic acid.
What is the SMILES notation for 2-[(3,6-difluoro-2-methoxy-4-quinoxalin-2-yloxybenzoyl)amino]pentanedioic acid?
The canonical SMILES for 2-[(3,6-difluoro-2-methoxy-4-quinoxalin-2-yloxybenzoyl)amino]pentanedioic acid is COc1c(F)c(Oc2cnc3ccccc3n2)cc(F)c1C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[(3,6-difluoro-2-methoxy-4-quinoxalin-2-yloxybenzoyl)amino]pentanedioic acid?
The InChIKey is LDLFXQWTRAINBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O7/c1-32-19-17(20(29)26-13(21(30)31)6-7-16(27)28)10(22)8-14(18(19)23)33-15-9-24-11-4-2-3-5-12(11)25-15/h2-5,8-9,13H,6-7H2,1H3,(H,26,29)(H,27,28)(H,30,31).
What are the key properties of 2-[(3,6-difluoro-2-methoxy-4-quinoxalin-2-yloxybenzoyl)amino]pentanedioic acid?
2-[(3,6-difluoro-2-methoxy-4-quinoxalin-2-yloxybenzoyl)amino]pentanedioic acid has a molecular weight of 461.38 g/mol, XLogP of 2.76, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,6-difluoro-2-methoxy-4-quinoxalin-2-yloxybenzoyl)amino]pentanedioic acid is sourced from PubChem (CID 139233538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).