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

C30H28ClN3O5 — CID 126303743

IUPAC3-[[2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Cl)c1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C30H28ClN3O5/c1-38-26-16-20(15-24(31)27(26)39-18-19-8-7-11-22(14-19)30(36)37)17-32-34-28(21-9-3-2-4-10-21)33-25-13-6-5-12-23(25)29(34)35/h5-8,11-17,21H,2-4,9-10,18H2,1H3,(H,36,37)
InChIKeyUDDOUOXHOKCXCK-UHFFFAOYSA-N
MW546.02 g/mol
LogP6.27
Rot. Bonds8

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

3-[[2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid (PubChem CID 126303743) has the molecular formula C30H28ClN3O5 and a molecular weight of 546.02 g/mol. Its IUPAC name is 3-[[2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
PubChem CID126303743
Molecular FormulaC30H28ClN3O5
Molecular Weight546.02 g/mol
Exact Mass545.17
IUPAC Name3-[[2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Cl)c1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C30H28ClN3O5/c1-38-26-16-20(15-24(31)27(26)39-18-19-8-7-11-22(14-19)30(36)37)17-32-34-28(21-9-3-2-4-10-21)33-25-13-6-5-12-23(25)29(34)35/h5-8,11-17,21H,2-4,9-10,18H2,1H3,(H,36,37)
InChIKeyUDDOUOXHOKCXCK-UHFFFAOYSA-N
XLogP6.27
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.02
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetic acid
CID 126312018
2-cyclohexyl-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
CID 126298473
3-[(3-chloro-4,5-diethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126307836
2-cyclohexyl-3-[[4-[(3-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
CID 126309865
6-bromo-3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126330244
2-[2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 126315001
2-[2,6-dichloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid
CID 126298167
3-[[4-bromo-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126280838
2-cyclohexyl-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
CID 126305129
2-cyclohexyl-3-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126306064
3-[[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 126301751
ethyl 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]acetate
CID 126288237

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid (CID 126303743) is 3-[[2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid is COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Cl)c1OCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid?
The InChIKey is UDDOUOXHOKCXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN3O5/c1-38-26-16-20(15-24(31)27(26)39-18-19-8-7-11-22(14-19)30(36)37)17-32-34-28(21-9-3-2-4-10-21)33-25-13-6-5-12-23(25)29(34)35/h5-8,11-17,21H,2-4,9-10,18H2,1H3,(H,36,37).
What are the key properties of 3-[[2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid?
3-[[2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 546.02 g/mol, XLogP of 6.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126303743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).