2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethoxyphenoxy]ethyl N-(4-fluorophenyl)carbamate

C27H26FN3O8 — CID 142764227

IUPAC2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethoxyphenoxy]ethyl N-(4-fluorophenyl)carbamate
SMILESCOc1cc(OC)c2c(=O)[nH]c(-c3cc(OC)c(OCCOC(=O)Nc4ccc(F)cc4)c(OC)c3)nc2c1
InChIInChI=1S/C27H26FN3O8/c1-34-18-13-19-23(20(14-18)35-2)26(32)31-25(30-19)15-11-21(36-3)24(22(12-15)37-4)38-9-10-39-27(33)29-17-7-5-16(28)6-8-17/h5-8,11-14H,9-10H2,1-4H3,(H,29,33)(H,30,31,32)
InChIKeyROYNOGSTJTZFBG-UHFFFAOYSA-N
MW539.52 g/mol
LogP4.39
Rot. Bonds10

About 2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethoxyphenoxy]ethyl N-(4-fluorophenyl)carbamate

2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethoxyphenoxy]ethyl N-(4-fluorophenyl)carbamate (PubChem CID 142764227) has the molecular formula C27H26FN3O8 and a molecular weight of 539.52 g/mol. Its IUPAC name is 2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethoxyphenoxy]ethyl N-(4-fluorophenyl)carbamate.

Molecular Properties

Compound Name2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethoxyphenoxy]ethyl N-(4-fluorophenyl)carbamate
PubChem CID142764227
Molecular FormulaC27H26FN3O8
Molecular Weight539.52 g/mol
Exact Mass539.17
IUPAC Name2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethoxyphenoxy]ethyl N-(4-fluorophenyl)carbamate
SMILESCOc1cc(OC)c2c(=O)[nH]c(-c3cc(OC)c(OCCOC(=O)Nc4ccc(F)cc4)c(OC)c3)nc2c1
InChIInChI=1S/C27H26FN3O8/c1-34-18-13-19-23(20(14-18)35-2)26(32)31-25(30-19)15-11-21(36-3)24(22(12-15)37-4)38-9-10-39-27(33)29-17-7-5-16(28)6-8-17/h5-8,11-14H,9-10H2,1-4H3,(H,29,33)(H,30,31,32)
InChIKeyROYNOGSTJTZFBG-UHFFFAOYSA-N
XLogP4.39
TPSA130.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.52
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethoxyphenoxy]ethyl N-(4-fluorophenyl)carbamate?
The IUPAC name of 2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethoxyphenoxy]ethyl N-(4-fluorophenyl)carbamate (CID 142764227) is 2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethoxyphenoxy]ethyl N-(4-fluorophenyl)carbamate.
What is the SMILES notation for 2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethoxyphenoxy]ethyl N-(4-fluorophenyl)carbamate?
The canonical SMILES for 2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethoxyphenoxy]ethyl N-(4-fluorophenyl)carbamate is COc1cc(OC)c2c(=O)[nH]c(-c3cc(OC)c(OCCOC(=O)Nc4ccc(F)cc4)c(OC)c3)nc2c1.
What is the InChIKey of 2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethoxyphenoxy]ethyl N-(4-fluorophenyl)carbamate?
The InChIKey is ROYNOGSTJTZFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O8/c1-34-18-13-19-23(20(14-18)35-2)26(32)31-25(30-19)15-11-21(36-3)24(22(12-15)37-4)38-9-10-39-27(33)29-17-7-5-16(28)6-8-17/h5-8,11-14H,9-10H2,1-4H3,(H,29,33)(H,30,31,32).
What are the key properties of 2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethoxyphenoxy]ethyl N-(4-fluorophenyl)carbamate?
2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethoxyphenoxy]ethyl N-(4-fluorophenyl)carbamate has a molecular weight of 539.52 g/mol, XLogP of 4.39, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethoxyphenoxy]ethyl N-(4-fluorophenyl)carbamate is sourced from PubChem (CID 142764227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).