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

C48H38ClF3N8O9 — CID 87187542

IUPAC1-[3-chloro-N-[[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamoyl]-4-methoxyanilino]-1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(N(C(=O)Nc2cccc(Oc3ncnc4cc(OC)c(OC)cc34)c2)N(C(=O)Nc2cccc(C(F)(F)F)c2)c2cccc(Oc3ncnc4cc(OC)c(OC)cc34)c2)cc1Cl
InChIInChI=1S/C48H38ClF3N8O9/c1-63-39-16-15-31(20-36(39)49)60(47(62)58-29-11-7-13-32(18-29)68-44-34-21-40(64-2)42(66-4)23-37(34)53-25-55-44)59(46(61)57-28-10-6-9-27(17-28)48(50,51)52)30-12-8-14-33(19-30)69-45-35-22-41(65-3)43(67-5)24-38(35)54-26-56-45/h6-26H,1-5H3,(H,57,61)(H,58,62)
InChIKeyXOBNMXGJMHHFRZ-UHFFFAOYSA-N
MW963.33 g/mol
LogP11.56
Rot. Bonds13

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

1-[3-chloro-N-[[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamoyl]-4-methoxyanilino]-1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 87187542) has the molecular formula C48H38ClF3N8O9 and a molecular weight of 963.33 g/mol. Its IUPAC name is 1-[3-chloro-N-[[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamoyl]-4-methoxyanilino]-1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-chloro-N-[[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamoyl]-4-methoxyanilino]-1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID87187542
Molecular FormulaC48H38ClF3N8O9
Molecular Weight963.33 g/mol
Exact Mass962.24
IUPAC Name1-[3-chloro-N-[[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamoyl]-4-methoxyanilino]-1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(N(C(=O)Nc2cccc(Oc3ncnc4cc(OC)c(OC)cc34)c2)N(C(=O)Nc2cccc(C(F)(F)F)c2)c2cccc(Oc3ncnc4cc(OC)c(OC)cc34)c2)cc1Cl
InChIInChI=1S/C48H38ClF3N8O9/c1-63-39-16-15-31(20-36(39)49)60(47(62)58-29-11-7-13-32(18-29)68-44-34-21-40(64-2)42(66-4)23-37(34)53-25-55-44)59(46(61)57-28-10-6-9-27(17-28)48(50,51)52)30-12-8-14-33(19-30)69-45-35-22-41(65-3)43(67-5)24-38(35)54-26-56-45/h6-26H,1-5H3,(H,57,61)(H,58,62)
InChIKeyXOBNMXGJMHHFRZ-UHFFFAOYSA-N
XLogP11.56
TPSA180.85 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500963.33
LogP ≤ 511.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-N-[[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamoyl]-4-methoxyanilino]-1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-chloro-N-[[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamoyl]-4-methoxyanilino]-1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 87187542) is 1-[3-chloro-N-[[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamoyl]-4-methoxyanilino]-1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-chloro-N-[[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamoyl]-4-methoxyanilino]-1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-chloro-N-[[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamoyl]-4-methoxyanilino]-1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea is COc1ccc(N(C(=O)Nc2cccc(Oc3ncnc4cc(OC)c(OC)cc34)c2)N(C(=O)Nc2cccc(C(F)(F)F)c2)c2cccc(Oc3ncnc4cc(OC)c(OC)cc34)c2)cc1Cl.
What is the InChIKey of 1-[3-chloro-N-[[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamoyl]-4-methoxyanilino]-1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is XOBNMXGJMHHFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38ClF3N8O9/c1-63-39-16-15-31(20-36(39)49)60(47(62)58-29-11-7-13-32(18-29)68-44-34-21-40(64-2)42(66-4)23-37(34)53-25-55-44)59(46(61)57-28-10-6-9-27(17-28)48(50,51)52)30-12-8-14-33(19-30)69-45-35-22-41(65-3)43(67-5)24-38(35)54-26-56-45/h6-26H,1-5H3,(H,57,61)(H,58,62).
What are the key properties of 1-[3-chloro-N-[[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamoyl]-4-methoxyanilino]-1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[3-chloro-N-[[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamoyl]-4-methoxyanilino]-1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 963.33 g/mol, XLogP of 11.56, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-N-[[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamoyl]-4-methoxyanilino]-1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 87187542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).