1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea

C24H18ClF3N4O4 — CID 56665517

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea
SMILESCOc1cc2ncnc(Oc3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)c2cc1OC
InChIInChI=1S/C24H18ClF3N4O4/c1-34-20-10-16-19(11-21(20)35-2)29-12-30-22(16)36-15-5-3-4-13(8-15)31-23(33)32-14-6-7-18(25)17(9-14)24(26,27)28/h3-12H,1-2H3,(H2,31,32,33)
InChIKeyLFWLHYKPWIJSBE-UHFFFAOYSA-N
MW518.88 g/mol
LogP6.76
Rot. Bonds6

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea (PubChem CID 56665517) has the molecular formula C24H18ClF3N4O4 and a molecular weight of 518.88 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea
PubChem CID56665517
Molecular FormulaC24H18ClF3N4O4
Molecular Weight518.88 g/mol
Exact Mass518.10
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea
SMILESCOc1cc2ncnc(Oc3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)c2cc1OC
InChIInChI=1S/C24H18ClF3N4O4/c1-34-20-10-16-19(11-21(20)35-2)29-12-30-22(16)36-15-5-3-4-13(8-15)31-23(33)32-14-6-7-18(25)17(9-14)24(26,27)28/h3-12H,1-2H3,(H2,31,32,33)
InChIKeyLFWLHYKPWIJSBE-UHFFFAOYSA-N
XLogP6.76
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.88
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea (CID 56665517) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea is COc1cc2ncnc(Oc3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)c2cc1OC.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea?
The InChIKey is LFWLHYKPWIJSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N4O4/c1-34-20-10-16-19(11-21(20)35-2)29-12-30-22(16)36-15-5-3-4-13(8-15)31-23(33)32-14-6-7-18(25)17(9-14)24(26,27)28/h3-12H,1-2H3,(H2,31,32,33).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea has a molecular weight of 518.88 g/mol, XLogP of 6.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea is sourced from PubChem (CID 56665517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).