(2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]propanoic acid

C24H24N4O6 — CID 126308660

IUPAC(2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]propanoic acid
SMILESC[C@H](Oc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C24H24N4O6/c1-15(24(30)31)34-21-12-11-16(13-20(21)28(32)33)14-25-27-22(17-7-3-2-4-8-17)26-19-10-6-5-9-18(19)23(27)29/h5-6,9-15,17H,2-4,7-8H2,1H3,(H,30,31)/t15-/m0/s1
InChIKeyFCBNEQGIHVUGMJ-HNNXBMFYSA-N
MW464.48 g/mol
LogP4.09
Rot. Bonds7

About (2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]propanoic acid

(2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]propanoic acid (PubChem CID 126308660) has the molecular formula C24H24N4O6 and a molecular weight of 464.48 g/mol. Its IUPAC name is (2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]propanoic acid
PubChem CID126308660
Molecular FormulaC24H24N4O6
Molecular Weight464.48 g/mol
Exact Mass464.17
IUPAC Name(2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]propanoic acid
SMILESC[C@H](Oc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C24H24N4O6/c1-15(24(30)31)34-21-12-11-16(13-20(21)28(32)33)14-25-27-22(17-7-3-2-4-8-17)26-19-10-6-5-9-18(19)23(27)29/h5-6,9-15,17H,2-4,7-8H2,1H3,(H,30,31)/t15-/m0/s1
InChIKeyFCBNEQGIHVUGMJ-HNNXBMFYSA-N
XLogP4.09
TPSA136.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 54.09
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'}

Analyze (2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-cyclohexyl-3-[[4-(2,2-dimethylpropoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126303015
(2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoic acid
CID 126285694
2-cyclohexyl-3-[[4-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126304761
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
(2R)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126308878
(2S)-2-[2,6-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126311976
(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
methyl (2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoate
CID 126285593
ethyl (2R)-2-[2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate
CID 126314115
ethyl (2S)-2-[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 126308732

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]propanoic acid?
The IUPAC name of (2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]propanoic acid (CID 126308660) is (2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]propanoic acid is C[C@H](Oc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of (2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]propanoic acid?
The InChIKey is FCBNEQGIHVUGMJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H24N4O6/c1-15(24(30)31)34-21-12-11-16(13-20(21)28(32)33)14-25-27-22(17-7-3-2-4-8-17)26-19-10-6-5-9-18(19)23(27)29/h5-6,9-15,17H,2-4,7-8H2,1H3,(H,30,31)/t15-/m0/s1.
What are the key properties of (2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]propanoic acid?
(2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]propanoic acid has a molecular weight of 464.48 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]propanoic acid is sourced from PubChem (CID 126308660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).