(2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]propanoic acid

C24H23BrClN3O4 — CID 126326149

IUPAC(2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]propanoic acid
SMILESC[C@@H](Oc1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1Cl)C(=O)O
InChIInChI=1S/C24H23BrClN3O4/c1-14(24(31)32)33-21-10-7-15(11-19(21)26)13-27-29-22(16-5-3-2-4-6-16)28-20-9-8-17(25)12-18(20)23(29)30/h7-14,16H,2-6H2,1H3,(H,31,32)/t14-/m1/s1
InChIKeyAPHQTUZLTYBQHD-CQSZACIVSA-N
MW532.82 g/mol
LogP5.59
Rot. Bonds6

About (2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]propanoic acid

(2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]propanoic acid (PubChem CID 126326149) has the molecular formula C24H23BrClN3O4 and a molecular weight of 532.82 g/mol. Its IUPAC name is (2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]propanoic acid
PubChem CID126326149
Molecular FormulaC24H23BrClN3O4
Molecular Weight532.82 g/mol
Exact Mass531.06
IUPAC Name(2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]propanoic acid
SMILESC[C@@H](Oc1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1Cl)C(=O)O
InChIInChI=1S/C24H23BrClN3O4/c1-14(24(31)32)33-21-10-7-15(11-19(21)26)13-27-29-22(16-5-3-2-4-6-16)28-20-9-8-17(25)12-18(20)23(29)30/h7-14,16H,2-6H2,1H3,(H,31,32)/t14-/m1/s1
InChIKeyAPHQTUZLTYBQHD-CQSZACIVSA-N
XLogP5.59
TPSA93.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.82
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoic acid
CID 126315810
6-bromo-3-[(3-chloro-4-ethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126319429
(2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid
CID 126330142
6-bromo-2-cyclohexyl-3-[(3,4-dichlorophenyl)methylideneamino]quinazolin-4-one
CID 126328460
(2S)-2-[4-bromo-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126302814
(2R)-2-[4-bromo-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126302815
(2R)-2-[1-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoic acid
CID 126340518
(2S)-2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoic acid
CID 126340949
6-bromo-3-[[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126329135
6-bromo-3-[[3-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126330761
(2R)-2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid
CID 126319003
2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]acetamide
CID 126323249

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]propanoic acid?
The IUPAC name of (2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]propanoic acid (CID 126326149) is (2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]propanoic acid?
The canonical SMILES for (2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]propanoic acid is C[C@@H](Oc1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1Cl)C(=O)O.
What is the InChIKey of (2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]propanoic acid?
The InChIKey is APHQTUZLTYBQHD-CQSZACIVSA-N. The full InChI is InChI=1S/C24H23BrClN3O4/c1-14(24(31)32)33-21-10-7-15(11-19(21)26)13-27-29-22(16-5-3-2-4-6-16)28-20-9-8-17(25)12-18(20)23(29)30/h7-14,16H,2-6H2,1H3,(H,31,32)/t14-/m1/s1.
What are the key properties of (2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]propanoic acid?
(2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]propanoic acid has a molecular weight of 532.82 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]propanoic acid is sourced from PubChem (CID 126326149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).