2-cyclohexyl-3-[[2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one

C29H28N4O4 — CID 126289464

IUPAC2-cyclohexyl-3-[[2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one
SMILESCc1cccc(COc2c(C=Nn3c(C4CCCCC4)nc4ccccc4c3=O)cccc2[N+](=O)[O-])c1
InChIInChI=1S/C29H28N4O4/c1-20-9-7-10-21(17-20)19-37-27-23(13-8-16-26(27)33(35)36)18-30-32-28(22-11-3-2-4-12-22)31-25-15-6-5-14-24(25)29(32)34/h5-10,13-18,22H,2-4,11-12,19H2,1H3
InChIKeySBEAQPXKUSCZCD-UHFFFAOYSA-N
MW496.57 g/mol
LogP6.12
Rot. Bonds7

About 2-cyclohexyl-3-[[2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one

2-cyclohexyl-3-[[2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one (PubChem CID 126289464) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is 2-cyclohexyl-3-[[2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name2-cyclohexyl-3-[[2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one
PubChem CID126289464
Molecular FormulaC29H28N4O4
Molecular Weight496.57 g/mol
Exact Mass496.21
IUPAC Name2-cyclohexyl-3-[[2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one
SMILESCc1cccc(COc2c(C=Nn3c(C4CCCCC4)nc4ccccc4c3=O)cccc2[N+](=O)[O-])c1
InChIInChI=1S/C29H28N4O4/c1-20-9-7-10-21(17-20)19-37-27-23(13-8-16-26(27)33(35)36)18-30-32-28(22-11-3-2-4-12-22)31-25-15-6-5-14-24(25)29(32)34/h5-10,13-18,22H,2-4,11-12,19H2,1H3
InChIKeySBEAQPXKUSCZCD-UHFFFAOYSA-N
XLogP6.12
TPSA99.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.57
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[5-chloro-2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126301440
3-[[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzoic acid
CID 126311917
2-cyclohexyl-3-[[4-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126304761
2-cyclohexyl-3-[[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126294699
3-[[5-bromo-2-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126314528
3-[[5-bromo-3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126307932
2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetic acid
CID 126323651
6-bromo-3-[[2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126313109
2-cyclohexyl-3-[[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126295664
3-[(5-bromo-2-methoxy-3-nitrophenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126294957
2-cyclohexyl-3-[[4-(2,2-dimethylpropoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126303015
3-[[4-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126287645

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-3-[[2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one?
The IUPAC name of 2-cyclohexyl-3-[[2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one (CID 126289464) is 2-cyclohexyl-3-[[2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 2-cyclohexyl-3-[[2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 2-cyclohexyl-3-[[2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one is Cc1cccc(COc2c(C=Nn3c(C4CCCCC4)nc4ccccc4c3=O)cccc2[N+](=O)[O-])c1.
What is the InChIKey of 2-cyclohexyl-3-[[2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one?
The InChIKey is SBEAQPXKUSCZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4/c1-20-9-7-10-21(17-20)19-37-27-23(13-8-16-26(27)33(35)36)18-30-32-28(22-11-3-2-4-12-22)31-25-15-6-5-14-24(25)29(32)34/h5-10,13-18,22H,2-4,11-12,19H2,1H3.
What are the key properties of 2-cyclohexyl-3-[[2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one?
2-cyclohexyl-3-[[2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one has a molecular weight of 496.57 g/mol, XLogP of 6.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-3-[[2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126289464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).