3-[[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzoic acid

C29H26N4O6 — CID 126311917

IUPAC3-[[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2c(C=Nn3c(C4CCCCC4)nc4ccccc4c3=O)cccc2[N+](=O)[O-])c1
InChIInChI=1S/C29H26N4O6/c34-28-23-13-4-5-14-24(23)31-27(20-9-2-1-3-10-20)32(28)30-17-22-12-7-15-25(33(37)38)26(22)39-18-19-8-6-11-21(16-19)29(35)36/h4-8,11-17,20H,1-3,9-10,18H2,(H,35,36)
InChIKeyNKMQMEFROQYKPM-UHFFFAOYSA-N
MW526.55 g/mol
LogP5.51
Rot. Bonds8

About 3-[[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzoic acid

3-[[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzoic acid (PubChem CID 126311917) has the molecular formula C29H26N4O6 and a molecular weight of 526.55 g/mol. Its IUPAC name is 3-[[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzoic acid
PubChem CID126311917
Molecular FormulaC29H26N4O6
Molecular Weight526.55 g/mol
Exact Mass526.19
IUPAC Name3-[[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2c(C=Nn3c(C4CCCCC4)nc4ccccc4c3=O)cccc2[N+](=O)[O-])c1
InChIInChI=1S/C29H26N4O6/c34-28-23-13-4-5-14-24(23)31-27(20-9-2-1-3-10-20)32(28)30-17-22-12-7-15-25(33(37)38)26(22)39-18-19-8-6-11-21(16-19)29(35)36/h4-8,11-17,20H,1-3,9-10,18H2,(H,35,36)
InChIKeyNKMQMEFROQYKPM-UHFFFAOYSA-N
XLogP5.51
TPSA136.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.55
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2-cyclohexyl-3-[[2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126289464
3-[[4-bromo-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126280838
3-[[5-chloro-2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126301440
2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetic acid
CID 126323651
3-[[5-bromo-2-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126314528
2-cyclohexyl-3-[[4-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126304761
3-[[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 126301751
3-[[2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126303743
2-cyclohexyl-3-[[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126295664
3-[[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126301632
2-cyclohexyl-3-[[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126294699
2-cyclohexyl-3-[[4-(2,2-dimethylpropoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126303015

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzoic acid (CID 126311917) is 3-[[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzoic acid is O=C(O)c1cccc(COc2c(C=Nn3c(C4CCCCC4)nc4ccccc4c3=O)cccc2[N+](=O)[O-])c1.
What is the InChIKey of 3-[[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzoic acid?
The InChIKey is NKMQMEFROQYKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O6/c34-28-23-13-4-5-14-24(23)31-27(20-9-2-1-3-10-20)32(28)30-17-22-12-7-15-25(33(37)38)26(22)39-18-19-8-6-11-21(16-19)29(35)36/h4-8,11-17,20H,1-3,9-10,18H2,(H,35,36).
What are the key properties of 3-[[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzoic acid?
3-[[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzoic acid has a molecular weight of 526.55 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzoic acid is sourced from PubChem (CID 126311917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).