3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-7-[4-(trifluoromethyl)phenyl]quinazolin-4-one

C28H26F3N3O3 — CID 69375156

IUPAC3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-7-[4-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESCOc1cc(-n2cnc3cc(-c4ccc(C(F)(F)F)cc4)ccc3c2=O)ccc1OCCN1CCCC1
InChIInChI=1S/C28H26F3N3O3/c1-36-26-17-22(9-11-25(26)37-15-14-33-12-2-3-13-33)34-18-32-24-16-20(6-10-23(24)27(34)35)19-4-7-21(8-5-19)28(29,30)31/h4-11,16-18H,2-3,12-15H2,1H3
InChIKeySPBCBHQCDZVPAO-UHFFFAOYSA-N
MW509.53 g/mol
LogP5.55
Rot. Bonds7

About 3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-7-[4-(trifluoromethyl)phenyl]quinazolin-4-one

3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-7-[4-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 69375156) has the molecular formula C28H26F3N3O3 and a molecular weight of 509.53 g/mol. Its IUPAC name is 3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-7-[4-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-7-[4-(trifluoromethyl)phenyl]quinazolin-4-one
PubChem CID69375156
Molecular FormulaC28H26F3N3O3
Molecular Weight509.53 g/mol
Exact Mass509.19
IUPAC Name3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-7-[4-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESCOc1cc(-n2cnc3cc(-c4ccc(C(F)(F)F)cc4)ccc3c2=O)ccc1OCCN1CCCC1
InChIInChI=1S/C28H26F3N3O3/c1-36-26-17-22(9-11-25(26)37-15-14-33-12-2-3-13-33)34-18-32-24-16-20(6-10-23(24)27(34)35)19-4-7-21(8-5-19)28(29,30)31/h4-11,16-18H,2-3,12-15H2,1H3
InChIKeySPBCBHQCDZVPAO-UHFFFAOYSA-N
XLogP5.55
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.53
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-7-[4-(trifluoromethyl)phenyl]quinazolin-4-one?
The IUPAC name of 3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-7-[4-(trifluoromethyl)phenyl]quinazolin-4-one (CID 69375156) is 3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-7-[4-(trifluoromethyl)phenyl]quinazolin-4-one.
What is the SMILES notation for 3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-7-[4-(trifluoromethyl)phenyl]quinazolin-4-one?
The canonical SMILES for 3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-7-[4-(trifluoromethyl)phenyl]quinazolin-4-one is COc1cc(-n2cnc3cc(-c4ccc(C(F)(F)F)cc4)ccc3c2=O)ccc1OCCN1CCCC1.
What is the InChIKey of 3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-7-[4-(trifluoromethyl)phenyl]quinazolin-4-one?
The InChIKey is SPBCBHQCDZVPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O3/c1-36-26-17-22(9-11-25(26)37-15-14-33-12-2-3-13-33)34-18-32-24-16-20(6-10-23(24)27(34)35)19-4-7-21(8-5-19)28(29,30)31/h4-11,16-18H,2-3,12-15H2,1H3.
What are the key properties of 3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-7-[4-(trifluoromethyl)phenyl]quinazolin-4-one?
3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-7-[4-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 509.53 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-7-[4-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 69375156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).