phenyl 2-[4-(6-carbamoyl-7-methylquinolin-4-yl)oxy-2,5-dimethylphenyl]acetate

C27H24N2O4 — CID 58272597

IUPACphenyl 2-[4-(6-carbamoyl-7-methylquinolin-4-yl)oxy-2,5-dimethylphenyl]acetate
SMILESCc1cc(Oc2ccnc3cc(C)c(C(N)=O)cc23)c(C)cc1CC(=O)Oc1ccccc1
InChIInChI=1S/C27H24N2O4/c1-16-13-25(18(3)11-19(16)14-26(30)32-20-7-5-4-6-8-20)33-24-9-10-29-23-12-17(2)21(27(28)31)15-22(23)24/h4-13,15H,14H2,1-3H3,(H2,28,31)
InChIKeyGSXJYUMGZVZINL-UHFFFAOYSA-N
MW440.50 g/mol
LogP5.20
Rot. Bonds6

About phenyl 2-[4-(6-carbamoyl-7-methylquinolin-4-yl)oxy-2,5-dimethylphenyl]acetate

phenyl 2-[4-(6-carbamoyl-7-methylquinolin-4-yl)oxy-2,5-dimethylphenyl]acetate (PubChem CID 58272597) has the molecular formula C27H24N2O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is phenyl 2-[4-(6-carbamoyl-7-methylquinolin-4-yl)oxy-2,5-dimethylphenyl]acetate.

Molecular Properties

Compound Namephenyl 2-[4-(6-carbamoyl-7-methylquinolin-4-yl)oxy-2,5-dimethylphenyl]acetate
PubChem CID58272597
Molecular FormulaC27H24N2O4
Molecular Weight440.50 g/mol
Exact Mass440.17
IUPAC Namephenyl 2-[4-(6-carbamoyl-7-methylquinolin-4-yl)oxy-2,5-dimethylphenyl]acetate
SMILESCc1cc(Oc2ccnc3cc(C)c(C(N)=O)cc23)c(C)cc1CC(=O)Oc1ccccc1
InChIInChI=1S/C27H24N2O4/c1-16-13-25(18(3)11-19(16)14-26(30)32-20-7-5-4-6-8-20)33-24-9-10-29-23-12-17(2)21(27(28)31)15-22(23)24/h4-13,15H,14H2,1-3H3,(H2,28,31)
InChIKeyGSXJYUMGZVZINL-UHFFFAOYSA-N
XLogP5.20
TPSA91.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.50
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl 2-[4-(6-carbamoyl-7-methylquinolin-4-yl)oxy-2,5-dimethylphenyl]acetate?
The IUPAC name of phenyl 2-[4-(6-carbamoyl-7-methylquinolin-4-yl)oxy-2,5-dimethylphenyl]acetate (CID 58272597) is phenyl 2-[4-(6-carbamoyl-7-methylquinolin-4-yl)oxy-2,5-dimethylphenyl]acetate.
What is the SMILES notation for phenyl 2-[4-(6-carbamoyl-7-methylquinolin-4-yl)oxy-2,5-dimethylphenyl]acetate?
The canonical SMILES for phenyl 2-[4-(6-carbamoyl-7-methylquinolin-4-yl)oxy-2,5-dimethylphenyl]acetate is Cc1cc(Oc2ccnc3cc(C)c(C(N)=O)cc23)c(C)cc1CC(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-[4-(6-carbamoyl-7-methylquinolin-4-yl)oxy-2,5-dimethylphenyl]acetate?
The InChIKey is GSXJYUMGZVZINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O4/c1-16-13-25(18(3)11-19(16)14-26(30)32-20-7-5-4-6-8-20)33-24-9-10-29-23-12-17(2)21(27(28)31)15-22(23)24/h4-13,15H,14H2,1-3H3,(H2,28,31).
What are the key properties of phenyl 2-[4-(6-carbamoyl-7-methylquinolin-4-yl)oxy-2,5-dimethylphenyl]acetate?
phenyl 2-[4-(6-carbamoyl-7-methylquinolin-4-yl)oxy-2,5-dimethylphenyl]acetate has a molecular weight of 440.50 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[4-(6-carbamoyl-7-methylquinolin-4-yl)oxy-2,5-dimethylphenyl]acetate is sourced from PubChem (CID 58272597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).