ethyl 4-[[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl-(2-methylpropyl)carbamoyl]amino]benzoate

C31H32ClFN4O4 — CID 42657648

IUPACethyl 4-[[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl-(2-methylpropyl)carbamoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N(CC(C)C)C(CC)c2nc3ccccc3c(=O)n2-c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C31H32ClFN4O4/c1-5-27(36(18-19(3)4)31(40)34-21-13-11-20(12-14-21)30(39)41-6-2)28-35-26-10-8-7-9-23(26)29(38)37(28)22-15-16-25(33)24(32)17-22/h7-17,19,27H,5-6,18H2,1-4H3,(H,34,40)
InChIKeyKNTOATHDYDBQGO-UHFFFAOYSA-N
MW579.07 g/mol
LogP7.00
Rot. Bonds9

About ethyl 4-[[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl-(2-methylpropyl)carbamoyl]amino]benzoate

ethyl 4-[[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl-(2-methylpropyl)carbamoyl]amino]benzoate (PubChem CID 42657648) has the molecular formula C31H32ClFN4O4 and a molecular weight of 579.07 g/mol. Its IUPAC name is ethyl 4-[[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl-(2-methylpropyl)carbamoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl-(2-methylpropyl)carbamoyl]amino]benzoate
PubChem CID42657648
Molecular FormulaC31H32ClFN4O4
Molecular Weight579.07 g/mol
Exact Mass578.21
IUPAC Nameethyl 4-[[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl-(2-methylpropyl)carbamoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N(CC(C)C)C(CC)c2nc3ccccc3c(=O)n2-c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C31H32ClFN4O4/c1-5-27(36(18-19(3)4)31(40)34-21-13-11-20(12-14-21)30(39)41-6-2)28-35-26-10-8-7-9-23(26)29(38)37(28)22-15-16-25(33)24(32)17-22/h7-17,19,27H,5-6,18H2,1-4H3,(H,34,40)
InChIKeyKNTOATHDYDBQGO-UHFFFAOYSA-N
XLogP7.00
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.07
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl-(2-methylpropyl)carbamoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl-(2-methylpropyl)carbamoyl]amino]benzoate (CID 42657648) is ethyl 4-[[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl-(2-methylpropyl)carbamoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl-(2-methylpropyl)carbamoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl-(2-methylpropyl)carbamoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)N(CC(C)C)C(CC)c2nc3ccccc3c(=O)n2-c2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of ethyl 4-[[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl-(2-methylpropyl)carbamoyl]amino]benzoate?
The InChIKey is KNTOATHDYDBQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClFN4O4/c1-5-27(36(18-19(3)4)31(40)34-21-13-11-20(12-14-21)30(39)41-6-2)28-35-26-10-8-7-9-23(26)29(38)37(28)22-15-16-25(33)24(32)17-22/h7-17,19,27H,5-6,18H2,1-4H3,(H,34,40).
What are the key properties of ethyl 4-[[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl-(2-methylpropyl)carbamoyl]amino]benzoate?
ethyl 4-[[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl-(2-methylpropyl)carbamoyl]amino]benzoate has a molecular weight of 579.07 g/mol, XLogP of 7.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl-(2-methylpropyl)carbamoyl]amino]benzoate is sourced from PubChem (CID 42657648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).