2-amino-4-[4-[4-[(4-fluorobenzoyl)amino]phenoxy]-6-methoxyquinolin-7-yl]oxybutanoic acid

C27H24FN3O6 — CID 67265246

IUPAC2-amino-4-[4-[4-[(4-fluorobenzoyl)amino]phenoxy]-6-methoxyquinolin-7-yl]oxybutanoic acid
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4ccc(F)cc4)cc3)ccnc2cc1OCCC(N)C(=O)O
InChIInChI=1S/C27H24FN3O6/c1-35-24-14-20-22(15-25(24)36-13-11-21(29)27(33)34)30-12-10-23(20)37-19-8-6-18(7-9-19)31-26(32)16-2-4-17(28)5-3-16/h2-10,12,14-15,21H,11,13,29H2,1H3,(H,31,32)(H,33,34)
InChIKeyWFECYDGHDREQSY-UHFFFAOYSA-N
MW505.50 g/mol
LogP4.61
Rot. Bonds10

About 2-amino-4-[4-[4-[(4-fluorobenzoyl)amino]phenoxy]-6-methoxyquinolin-7-yl]oxybutanoic acid

2-amino-4-[4-[4-[(4-fluorobenzoyl)amino]phenoxy]-6-methoxyquinolin-7-yl]oxybutanoic acid (PubChem CID 67265246) has the molecular formula C27H24FN3O6 and a molecular weight of 505.50 g/mol. Its IUPAC name is 2-amino-4-[4-[4-[(4-fluorobenzoyl)amino]phenoxy]-6-methoxyquinolin-7-yl]oxybutanoic acid.

Molecular Properties

Compound Name2-amino-4-[4-[4-[(4-fluorobenzoyl)amino]phenoxy]-6-methoxyquinolin-7-yl]oxybutanoic acid
PubChem CID67265246
Molecular FormulaC27H24FN3O6
Molecular Weight505.50 g/mol
Exact Mass505.16
IUPAC Name2-amino-4-[4-[4-[(4-fluorobenzoyl)amino]phenoxy]-6-methoxyquinolin-7-yl]oxybutanoic acid
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4ccc(F)cc4)cc3)ccnc2cc1OCCC(N)C(=O)O
InChIInChI=1S/C27H24FN3O6/c1-35-24-14-20-22(15-25(24)36-13-11-21(29)27(33)34)30-12-10-23(20)37-19-8-6-18(7-9-19)31-26(32)16-2-4-17(28)5-3-16/h2-10,12,14-15,21H,11,13,29H2,1H3,(H,31,32)(H,33,34)
InChIKeyWFECYDGHDREQSY-UHFFFAOYSA-N
XLogP4.61
TPSA133.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.50
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-4-[6-methoxy-4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]quinolin-7-yl]oxybutanoic acid
CID 67264759
2-amino-4-[4-(4-benzamido-2-methoxyphenoxy)-6-methoxyquinolin-7-yl]oxybutanoic acid
CID 67265062
2-amino-4-[4-[4-(2-anilino-2-oxoethyl)phenoxy]-6-methoxyquinolin-7-yl]oxybutanoic acid;ethane
CID 143322288
methyl 4-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]benzoate
CID 22132633
1-[4-[6-(aminomethoxy)-7-methoxyquinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-1-methylurea
CID 58931193
2-amino-4-[6-methoxy-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]quinolin-7-yl]oxybutanoic acid
CID 67265015
[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamic acid
CID 22936459
cyclopentyl (2S)-2-[3-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxypropylamino]-2-phenylacetate
CID 15605215
(2S)-2-amino-5-[6-methoxy-4-[4-[[3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]carbamoylamino]phenoxy]quinolin-7-yl]oxypentanoic acid
CID 162552435
cyclopentyl (2S)-2-[4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutylamino]-2-phenylacetate
CID 15605353
cyclohexyl (2S)-2-[4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutylamino]-2-phenylacetate
CID 143322373
N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]pyridine-3-carboxamide
CID 22132777

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[4-[(4-fluorobenzoyl)amino]phenoxy]-6-methoxyquinolin-7-yl]oxybutanoic acid?
The IUPAC name of 2-amino-4-[4-[4-[(4-fluorobenzoyl)amino]phenoxy]-6-methoxyquinolin-7-yl]oxybutanoic acid (CID 67265246) is 2-amino-4-[4-[4-[(4-fluorobenzoyl)amino]phenoxy]-6-methoxyquinolin-7-yl]oxybutanoic acid.
What is the SMILES notation for 2-amino-4-[4-[4-[(4-fluorobenzoyl)amino]phenoxy]-6-methoxyquinolin-7-yl]oxybutanoic acid?
The canonical SMILES for 2-amino-4-[4-[4-[(4-fluorobenzoyl)amino]phenoxy]-6-methoxyquinolin-7-yl]oxybutanoic acid is COc1cc2c(Oc3ccc(NC(=O)c4ccc(F)cc4)cc3)ccnc2cc1OCCC(N)C(=O)O.
What is the InChIKey of 2-amino-4-[4-[4-[(4-fluorobenzoyl)amino]phenoxy]-6-methoxyquinolin-7-yl]oxybutanoic acid?
The InChIKey is WFECYDGHDREQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O6/c1-35-24-14-20-22(15-25(24)36-13-11-21(29)27(33)34)30-12-10-23(20)37-19-8-6-18(7-9-19)31-26(32)16-2-4-17(28)5-3-16/h2-10,12,14-15,21H,11,13,29H2,1H3,(H,31,32)(H,33,34).
What are the key properties of 2-amino-4-[4-[4-[(4-fluorobenzoyl)amino]phenoxy]-6-methoxyquinolin-7-yl]oxybutanoic acid?
2-amino-4-[4-[4-[(4-fluorobenzoyl)amino]phenoxy]-6-methoxyquinolin-7-yl]oxybutanoic acid has a molecular weight of 505.50 g/mol, XLogP of 4.61, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-[4-[(4-fluorobenzoyl)amino]phenoxy]-6-methoxyquinolin-7-yl]oxybutanoic acid is sourced from PubChem (CID 67265246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).