2-[3-(trifluoromethyl)phenyl]ethyl N-[2-chloro-4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamate

C26H21ClF3N3O5 — CID 58738998

IUPAC2-[3-(trifluoromethyl)phenyl]ethyl N-[2-chloro-4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamate
SMILESCOc1cc2ncnc(Oc3ccc(NC(=O)OCCc4cccc(C(F)(F)F)c4)c(Cl)c3)c2cc1OC
InChIInChI=1S/C26H21ClF3N3O5/c1-35-22-12-18-21(13-23(22)36-2)31-14-32-24(18)38-17-6-7-20(19(27)11-17)33-25(34)37-9-8-15-4-3-5-16(10-15)26(28,29)30/h3-7,10-14H,8-9H2,1-2H3,(H,33,34)
InChIKeyRCMXUPYDWURPHU-UHFFFAOYSA-N
MW547.92 g/mol
LogP6.90
Rot. Bonds8

About 2-[3-(trifluoromethyl)phenyl]ethyl N-[2-chloro-4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamate

2-[3-(trifluoromethyl)phenyl]ethyl N-[2-chloro-4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamate (PubChem CID 58738998) has the molecular formula C26H21ClF3N3O5 and a molecular weight of 547.92 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)phenyl]ethyl N-[2-chloro-4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamate.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)phenyl]ethyl N-[2-chloro-4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamate
PubChem CID58738998
Molecular FormulaC26H21ClF3N3O5
Molecular Weight547.92 g/mol
Exact Mass547.11
IUPAC Name2-[3-(trifluoromethyl)phenyl]ethyl N-[2-chloro-4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamate
SMILESCOc1cc2ncnc(Oc3ccc(NC(=O)OCCc4cccc(C(F)(F)F)c4)c(Cl)c3)c2cc1OC
InChIInChI=1S/C26H21ClF3N3O5/c1-35-22-12-18-21(13-23(22)36-2)31-14-32-24(18)38-17-6-7-20(19(27)11-17)33-25(34)37-9-8-15-4-3-5-16(10-15)26(28,29)30/h3-7,10-14H,8-9H2,1-2H3,(H,33,34)
InChIKeyRCMXUPYDWURPHU-UHFFFAOYSA-N
XLogP6.90
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.92
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)phenyl]ethyl N-[2-chloro-4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamate?
The IUPAC name of 2-[3-(trifluoromethyl)phenyl]ethyl N-[2-chloro-4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamate (CID 58738998) is 2-[3-(trifluoromethyl)phenyl]ethyl N-[2-chloro-4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamate.
What is the SMILES notation for 2-[3-(trifluoromethyl)phenyl]ethyl N-[2-chloro-4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamate?
The canonical SMILES for 2-[3-(trifluoromethyl)phenyl]ethyl N-[2-chloro-4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamate is COc1cc2ncnc(Oc3ccc(NC(=O)OCCc4cccc(C(F)(F)F)c4)c(Cl)c3)c2cc1OC.
What is the InChIKey of 2-[3-(trifluoromethyl)phenyl]ethyl N-[2-chloro-4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamate?
The InChIKey is RCMXUPYDWURPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF3N3O5/c1-35-22-12-18-21(13-23(22)36-2)31-14-32-24(18)38-17-6-7-20(19(27)11-17)33-25(34)37-9-8-15-4-3-5-16(10-15)26(28,29)30/h3-7,10-14H,8-9H2,1-2H3,(H,33,34).
What are the key properties of 2-[3-(trifluoromethyl)phenyl]ethyl N-[2-chloro-4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamate?
2-[3-(trifluoromethyl)phenyl]ethyl N-[2-chloro-4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamate has a molecular weight of 547.92 g/mol, XLogP of 6.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)phenyl]ethyl N-[2-chloro-4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamate is sourced from PubChem (CID 58738998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).