2-cyclohexyl-3-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one

C30H29IN4O5 — CID 126313495

IUPAC2-cyclohexyl-3-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
SMILESCCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(I)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C30H29IN4O5/c1-2-39-27-17-21(16-25(31)28(27)40-19-20-12-14-23(15-13-20)35(37)38)18-32-34-29(22-8-4-3-5-9-22)33-26-11-7-6-10-24(26)30(34)36/h6-7,10-18,22H,2-5,8-9,19H2,1H3
InChIKeyUOIONCDVCRMWFS-UHFFFAOYSA-N
MW652.49 g/mol
LogP6.82
Rot. Bonds9

About 2-cyclohexyl-3-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one

2-cyclohexyl-3-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126313495) has the molecular formula C30H29IN4O5 and a molecular weight of 652.49 g/mol. Its IUPAC name is 2-cyclohexyl-3-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name2-cyclohexyl-3-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
PubChem CID126313495
Molecular FormulaC30H29IN4O5
Molecular Weight652.49 g/mol
Exact Mass652.12
IUPAC Name2-cyclohexyl-3-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
SMILESCCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(I)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C30H29IN4O5/c1-2-39-27-17-21(16-25(31)28(27)40-19-20-12-14-23(15-13-20)35(37)38)18-32-34-29(22-8-4-3-5-9-22)33-26-11-7-6-10-24(26)30(34)36/h6-7,10-18,22H,2-5,8-9,19H2,1H3
InChIKeyUOIONCDVCRMWFS-UHFFFAOYSA-N
XLogP6.82
TPSA108.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.49
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-cyclohexyl-3-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one with MolForge

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Related Compounds

2-cyclohexyl-3-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one
CID 126303236
(2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-iodophenoxy]propanoic acid
CID 126294444
2-cyclohexyl-3-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
CID 126302015
3-[(3-chloro-4,5-diethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126307836
2-cyclohexyl-3-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126306064
4-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid
CID 126319809
3-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126299176
3-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126294056
2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetic acid
CID 126288723
3-[[4-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126287645
2-cyclohexyl-3-[[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126295664
2-cyclohexyl-3-[[2,3-dibromo-5-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one
CID 126310182

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-3-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?
The IUPAC name of 2-cyclohexyl-3-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (CID 126313495) is 2-cyclohexyl-3-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 2-cyclohexyl-3-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 2-cyclohexyl-3-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(I)c1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-cyclohexyl-3-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?
The InChIKey is UOIONCDVCRMWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29IN4O5/c1-2-39-27-17-21(16-25(31)28(27)40-19-20-12-14-23(15-13-20)35(37)38)18-32-34-29(22-8-4-3-5-9-22)33-26-11-7-6-10-24(26)30(34)36/h6-7,10-18,22H,2-5,8-9,19H2,1H3.
What are the key properties of 2-cyclohexyl-3-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?
2-cyclohexyl-3-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 652.49 g/mol, XLogP of 6.82, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-3-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126313495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).