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

C24H24ClN3O5 — CID 126312018

IUPAC2-[2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetic acid
SMILESCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Cl)c1OCC(=O)O
InChIInChI=1S/C24H24ClN3O5/c1-32-20-12-15(11-18(25)22(20)33-14-21(29)30)13-26-28-23(16-7-3-2-4-8-16)27-19-10-6-5-9-17(19)24(28)31/h5-6,9-13,16H,2-4,7-8,14H2,1H3,(H,29,30)
InChIKeyNRKVNAMOYUPXQH-UHFFFAOYSA-N
MW469.93 g/mol
LogP4.45
Rot. Bonds7

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

2-[2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetic acid (PubChem CID 126312018) has the molecular formula C24H24ClN3O5 and a molecular weight of 469.93 g/mol. Its IUPAC name is 2-[2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetic acid
PubChem CID126312018
Molecular FormulaC24H24ClN3O5
Molecular Weight469.93 g/mol
Exact Mass469.14
IUPAC Name2-[2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetic acid
SMILESCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Cl)c1OCC(=O)O
InChIInChI=1S/C24H24ClN3O5/c1-32-20-12-15(11-18(25)22(20)33-14-21(29)30)13-26-28-23(16-7-3-2-4-8-16)27-19-10-6-5-9-17(19)24(28)31/h5-6,9-13,16H,2-4,7-8,14H2,1H3,(H,29,30)
InChIKeyNRKVNAMOYUPXQH-UHFFFAOYSA-N
XLogP4.45
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.93
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

2-[2,6-dichloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid
CID 126298167
2-[2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 126315001
3-[[2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126303743
ethyl 2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]acetate
CID 126288237
3-[(3-chloro-4,5-diethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126307836
2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetic acid
CID 126288723
2-[2-chloro-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetic acid
CID 126410229
2-[2,6-dichloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126309151
2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126313700
3-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126287063
2-cyclohexyl-3-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
CID 126294015
2-cyclohexyl-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
CID 126298473

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetic acid (CID 126312018) is 2-[2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetic acid is COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Cl)c1OCC(=O)O.
What is the InChIKey of 2-[2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetic acid?
The InChIKey is NRKVNAMOYUPXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O5/c1-32-20-12-15(11-18(25)22(20)33-14-21(29)30)13-26-28-23(16-7-3-2-4-8-16)27-19-10-6-5-9-17(19)24(28)31/h5-6,9-13,16H,2-4,7-8,14H2,1H3,(H,29,30).
What are the key properties of 2-[2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetic acid?
2-[2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetic acid has a molecular weight of 469.93 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetic acid is sourced from PubChem (CID 126312018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).