3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[(1-phenylethenylamino)oxymethyl]quinazolin-4-one

C28H22N4O3 — CID 135851926

IUPAC3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[(1-phenylethenylamino)oxymethyl]quinazolin-4-one
SMILESC=C(NOCc1nc2ccccc2c(=O)n1/N=C/c1c(O)ccc2ccccc12)c1ccccc1
InChIInChI=1S/C28H22N4O3/c1-19(20-9-3-2-4-10-20)31-35-18-27-30-25-14-8-7-13-23(25)28(34)32(27)29-17-24-22-12-6-5-11-21(22)15-16-26(24)33/h2-17,31,33H,1,18H2/b29-17+
InChIKeyRBRSNXPVDAKCBM-STBIYBPSSA-N
MW462.51 g/mol
LogP4.83
Rot. Bonds7

About 3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[(1-phenylethenylamino)oxymethyl]quinazolin-4-one

3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[(1-phenylethenylamino)oxymethyl]quinazolin-4-one (PubChem CID 135851926) has the molecular formula C28H22N4O3 and a molecular weight of 462.51 g/mol. Its IUPAC name is 3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[(1-phenylethenylamino)oxymethyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[(1-phenylethenylamino)oxymethyl]quinazolin-4-one
PubChem CID135851926
Molecular FormulaC28H22N4O3
Molecular Weight462.51 g/mol
Exact Mass462.17
IUPAC Name3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[(1-phenylethenylamino)oxymethyl]quinazolin-4-one
SMILESC=C(NOCc1nc2ccccc2c(=O)n1/N=C/c1c(O)ccc2ccccc12)c1ccccc1
InChIInChI=1S/C28H22N4O3/c1-19(20-9-3-2-4-10-20)31-35-18-27-30-25-14-8-7-13-23(25)28(34)32(27)29-17-24-22-12-6-5-11-21(22)15-16-26(24)33/h2-17,31,33H,1,18H2/b29-17+
InChIKeyRBRSNXPVDAKCBM-STBIYBPSSA-N
XLogP4.83
TPSA88.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-(6-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-2-propylquinazolin-4-one
CID 135650599
3-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(4-nitrophenyl)quinazolin-4-one
CID 137047003
3-[(Z)-(6-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-2-methylquinazolin-4-one
CID 136736825
2-ethyl-3-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 136721174
3-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[(2-methylphenoxy)methyl]quinazolin-4-one
CID 135549874
3-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 137068181
3-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(2-methylphenoxy)methyl]quinazolin-4-one
CID 1388574
4-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methyl-6-phenyl-1,2,4-triazin-5-one
CID 1202494
6-bromo-2-ethyl-3-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]quinazolin-4-one
CID 126292473
3-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-methylquinazolin-4-one
CID 5423325
3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(phenoxymethyl)quinazolin-4-one
CID 136877458
3-[(2-hydroxy-3-methylphenyl)methylideneamino]-2-propylquinazolin-4-one
CID 936802

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[(1-phenylethenylamino)oxymethyl]quinazolin-4-one?
The IUPAC name of 3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[(1-phenylethenylamino)oxymethyl]quinazolin-4-one (CID 135851926) is 3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[(1-phenylethenylamino)oxymethyl]quinazolin-4-one.
What is the SMILES notation for 3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[(1-phenylethenylamino)oxymethyl]quinazolin-4-one?
The canonical SMILES for 3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[(1-phenylethenylamino)oxymethyl]quinazolin-4-one is C=C(NOCc1nc2ccccc2c(=O)n1/N=C/c1c(O)ccc2ccccc12)c1ccccc1.
What is the InChIKey of 3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[(1-phenylethenylamino)oxymethyl]quinazolin-4-one?
The InChIKey is RBRSNXPVDAKCBM-STBIYBPSSA-N. The full InChI is InChI=1S/C28H22N4O3/c1-19(20-9-3-2-4-10-20)31-35-18-27-30-25-14-8-7-13-23(25)28(34)32(27)29-17-24-22-12-6-5-11-21(22)15-16-26(24)33/h2-17,31,33H,1,18H2/b29-17+.
What are the key properties of 3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[(1-phenylethenylamino)oxymethyl]quinazolin-4-one?
3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[(1-phenylethenylamino)oxymethyl]quinazolin-4-one has a molecular weight of 462.51 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[(1-phenylethenylamino)oxymethyl]quinazolin-4-one is sourced from PubChem (CID 135851926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).