3-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one

C26H20ClN3O3 — CID 126408259

IUPAC3-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
SMILESC#CCOc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OCC
InChIInChI=1S/C26H20ClN3O3/c1-3-14-33-24-21(27)15-18(16-23(24)32-4-2)17-28-30-25(19-10-6-5-7-11-19)29-22-13-9-8-12-20(22)26(30)31/h1,5-13,15-17H,4,14H2,2H3
InChIKeyMXWKODYCCUBWAJ-UHFFFAOYSA-N
MW457.92 g/mol
LogP5.01
Rot. Bonds7

About 3-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one

3-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one (PubChem CID 126408259) has the molecular formula C26H20ClN3O3 and a molecular weight of 457.92 g/mol. Its IUPAC name is 3-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one.

Molecular Properties

Compound Name3-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
PubChem CID126408259
Molecular FormulaC26H20ClN3O3
Molecular Weight457.92 g/mol
Exact Mass457.12
IUPAC Name3-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
SMILESC#CCOc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OCC
InChIInChI=1S/C26H20ClN3O3/c1-3-14-33-24-21(27)15-18(16-23(24)32-4-2)17-28-30-25(19-10-6-5-7-11-19)29-22-13-9-8-12-20(22)26(30)31/h1,5-13,15-17H,4,14H2,2H3
InChIKeyMXWKODYCCUBWAJ-UHFFFAOYSA-N
XLogP5.01
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.92
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-chloro-6-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile
CID 126408443
3-[(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126405181
3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126406150
3-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126300817
3-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126287063
2-[2-ethoxy-6-iodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile
CID 126409476
3-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126302228
3-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126406683
3-[(3-bromo-5-chloro-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126296322
3-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126405625
3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126311604
3-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126280842

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one?
The IUPAC name of 3-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one (CID 126408259) is 3-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one.
What is the SMILES notation for 3-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one?
The canonical SMILES for 3-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one is C#CCOc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OCC.
What is the InChIKey of 3-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one?
The InChIKey is MXWKODYCCUBWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3O3/c1-3-14-33-24-21(27)15-18(16-23(24)32-4-2)17-28-30-25(19-10-6-5-7-11-19)29-22-13-9-8-12-20(22)26(30)31/h1,5-13,15-17H,4,14H2,2H3.
What are the key properties of 3-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one?
3-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one has a molecular weight of 457.92 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one is sourced from PubChem (CID 126408259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).