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

C48H40ClF3N8O9 — CID 87187541

IUPAC1-(3-chloro-4-methoxyphenyl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea;1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOc1cc2ncnc(Oc3cccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c3)c2cc1OC.COc1ccc(NC(=O)Nc2cccc(Oc3ncnc4cc(OC)c(OC)cc34)c2)cc1Cl
InChIInChI=1S/C24H21ClN4O5.C24H19F3N4O4/c1-31-20-8-7-15(10-18(20)25)29-24(30)28-14-5-4-6-16(9-14)34-23-17-11-21(32-2)22(33-3)12-19(17)26-13-27-23;1-33-20-11-18-19(12-21(20)34-2)28-13-29-22(18)35-17-8-4-7-16(10-17)31-23(32)30-15-6-3-5-14(9-15)24(25,26)27/h4-13H,1-3H3,(H2,28,29,30);3-13H,1-2H3,(H2,30,31,32)
InChIKeyFFFZPPLQUBRBEQ-UHFFFAOYSA-N
MW965.34 g/mol
LogP11.85
Rot. Bonds13

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

1-(3-chloro-4-methoxyphenyl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea;1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 87187541) has the molecular formula C48H40ClF3N8O9 and a molecular weight of 965.34 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea;1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea;1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID87187541
Molecular FormulaC48H40ClF3N8O9
Molecular Weight965.34 g/mol
Exact Mass964.26
IUPAC Name1-(3-chloro-4-methoxyphenyl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea;1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOc1cc2ncnc(Oc3cccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c3)c2cc1OC.COc1ccc(NC(=O)Nc2cccc(Oc3ncnc4cc(OC)c(OC)cc34)c2)cc1Cl
InChIInChI=1S/C24H21ClN4O5.C24H19F3N4O4/c1-31-20-8-7-15(10-18(20)25)29-24(30)28-14-5-4-6-16(9-14)34-23-17-11-21(32-2)22(33-3)12-19(17)26-13-27-23;1-33-20-11-18-19(12-21(20)34-2)28-13-29-22(18)35-17-8-4-7-16(10-17)31-23(32)30-15-6-3-5-14(9-15)24(25,26)27/h4-13H,1-3H3,(H2,28,29,30);3-13H,1-2H3,(H2,30,31,32)
InChIKeyFFFZPPLQUBRBEQ-UHFFFAOYSA-N
XLogP11.85
TPSA198.43 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500965.34
LogP ≤ 511.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 1-(3-chloro-4-methoxyphenyl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea;1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea;1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea;1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 87187541) is 1-(3-chloro-4-methoxyphenyl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea;1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea;1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea;1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea is COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c3)c2cc1OC.COc1ccc(NC(=O)Nc2cccc(Oc3ncnc4cc(OC)c(OC)cc34)c2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea;1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is FFFZPPLQUBRBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O5.C24H19F3N4O4/c1-31-20-8-7-15(10-18(20)25)29-24(30)28-14-5-4-6-16(9-14)34-23-17-11-21(32-2)22(33-3)12-19(17)26-13-27-23;1-33-20-11-18-19(12-21(20)34-2)28-13-29-22(18)35-17-8-4-7-16(10-17)31-23(32)30-15-6-3-5-14(9-15)24(25,26)27/h4-13H,1-3H3,(H2,28,29,30);3-13H,1-2H3,(H2,30,31,32).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea;1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-(3-chloro-4-methoxyphenyl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea;1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 965.34 g/mol, XLogP of 11.85, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-3-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea;1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 87187541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).