3-[[1-(4-ethoxyphenyl)pyrrol-2-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

C28H21F3N4O2 — CID 126294197

IUPAC3-[[1-(4-ethoxyphenyl)pyrrol-2-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESCCOc1ccc(-n2cccc2C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C28H21F3N4O2/c1-2-37-23-14-12-21(13-15-23)34-16-6-9-22(34)18-32-35-26(19-7-5-8-20(17-19)28(29,30)31)33-25-11-4-3-10-24(25)27(35)36/h3-18H,2H2,1H3
InChIKeyCBSDDXFHWNOKSZ-UHFFFAOYSA-N
MW502.50 g/mol
LogP6.15
Rot. Bonds6

About 3-[[1-(4-ethoxyphenyl)pyrrol-2-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

3-[[1-(4-ethoxyphenyl)pyrrol-2-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 126294197) has the molecular formula C28H21F3N4O2 and a molecular weight of 502.50 g/mol. Its IUPAC name is 3-[[1-(4-ethoxyphenyl)pyrrol-2-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[[1-(4-ethoxyphenyl)pyrrol-2-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
PubChem CID126294197
Molecular FormulaC28H21F3N4O2
Molecular Weight502.50 g/mol
Exact Mass502.16
IUPAC Name3-[[1-(4-ethoxyphenyl)pyrrol-2-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESCCOc1ccc(-n2cccc2C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C28H21F3N4O2/c1-2-37-23-14-12-21(13-15-23)34-16-6-9-22(34)18-32-35-26(19-7-5-8-20(17-19)28(29,30)31)33-25-11-4-3-10-24(25)27(35)36/h3-18H,2H2,1H3
InChIKeyCBSDDXFHWNOKSZ-UHFFFAOYSA-N
XLogP6.15
TPSA61.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.50
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126283271
3-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126312353
3-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126280842
3-[(5-bromo-2-ethoxy-3-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126299546
3-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126287916
3-[[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126295516
3-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126314574
3-[(3-methylfuran-2-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126288265
ethyl 2-[2-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]acetate
CID 126285395
3-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126305847
3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126311604
3-[[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126286200

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-ethoxyphenyl)pyrrol-2-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The IUPAC name of 3-[[1-(4-ethoxyphenyl)pyrrol-2-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (CID 126294197) is 3-[[1-(4-ethoxyphenyl)pyrrol-2-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.
What is the SMILES notation for 3-[[1-(4-ethoxyphenyl)pyrrol-2-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The canonical SMILES for 3-[[1-(4-ethoxyphenyl)pyrrol-2-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is CCOc1ccc(-n2cccc2C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 3-[[1-(4-ethoxyphenyl)pyrrol-2-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The InChIKey is CBSDDXFHWNOKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N4O2/c1-2-37-23-14-12-21(13-15-23)34-16-6-9-22(34)18-32-35-26(19-7-5-8-20(17-19)28(29,30)31)33-25-11-4-3-10-24(25)27(35)36/h3-18H,2H2,1H3.
What are the key properties of 3-[[1-(4-ethoxyphenyl)pyrrol-2-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
3-[[1-(4-ethoxyphenyl)pyrrol-2-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 502.50 g/mol, XLogP of 6.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-ethoxyphenyl)pyrrol-2-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 126294197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).