(2S)-2-(2,4-dichlorophenoxy)-N-[(Z)-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]propanamide

C24H21Cl2N3O6 — CID 25301252

IUPAC(2S)-2-(2,4-dichlorophenoxy)-N-[(Z)-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]propanamide
SMILESCOc1cc(/C=N\NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)c([N+](=O)[O-])cc1OCc1ccccc1
InChIInChI=1S/C24H21Cl2N3O6/c1-15(35-21-9-8-18(25)11-19(21)26)24(30)28-27-13-17-10-22(33-2)23(12-20(17)29(31)32)34-14-16-6-4-3-5-7-16/h3-13,15H,14H2,1-2H3,(H,28,30)/b27-13-/t15-/m0/s1
InChIKeyVCZSAZMDBMZBME-CKTUNODQSA-N
MW518.35 g/mol
LogP5.41
Rot. Bonds10

About (2S)-2-(2,4-dichlorophenoxy)-N-[(Z)-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]propanamide

(2S)-2-(2,4-dichlorophenoxy)-N-[(Z)-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]propanamide (PubChem CID 25301252) has the molecular formula C24H21Cl2N3O6 and a molecular weight of 518.35 g/mol. Its IUPAC name is (2S)-2-(2,4-dichlorophenoxy)-N-[(Z)-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name(2S)-2-(2,4-dichlorophenoxy)-N-[(Z)-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]propanamide
PubChem CID25301252
Molecular FormulaC24H21Cl2N3O6
Molecular Weight518.35 g/mol
Exact Mass517.08
IUPAC Name(2S)-2-(2,4-dichlorophenoxy)-N-[(Z)-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]propanamide
SMILESCOc1cc(/C=N\NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)c([N+](=O)[O-])cc1OCc1ccccc1
InChIInChI=1S/C24H21Cl2N3O6/c1-15(35-21-9-8-18(25)11-19(21)26)24(30)28-27-13-17-10-22(33-2)23(12-20(17)29(31)32)34-14-16-6-4-3-5-7-16/h3-13,15H,14H2,1-2H3,(H,28,30)/b27-13-/t15-/m0/s1
InChIKeyVCZSAZMDBMZBME-CKTUNODQSA-N
XLogP5.41
TPSA112.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.35
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-2-(2-methylphenoxy)propanamide
CID 3263380
2-(2,4-dichlorophenoxy)-N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide
CID 5003322
2-(2,4-dichlorophenoxy)-N-[(4-phenylmethoxyphenyl)methylideneamino]propanamide
CID 3295271
N-(3-chlorophenyl)-N'-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]butanediamide
CID 5213889
(2R)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-N-[(Z)-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-4-methylpentanamide
CID 126026562
N-(3-chloro-4-methylphenyl)-N'-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]butanediamide
CID 3933311
3-acetamido-N-[(Z)-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 6039924
N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(4-nitrophenoxy)propanamide
CID 4595185
N-[2-[2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-(4-methoxyphenyl)acetamide
CID 3836904
N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-2-(2,4-dichlorophenoxy)propanamide
CID 5097247
N-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenoxy)propanamide
CID 3446462
(2S)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-phenylpropanamide
CID 137081024

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,4-dichlorophenoxy)-N-[(Z)-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]propanamide?
The IUPAC name of (2S)-2-(2,4-dichlorophenoxy)-N-[(Z)-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]propanamide (CID 25301252) is (2S)-2-(2,4-dichlorophenoxy)-N-[(Z)-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for (2S)-2-(2,4-dichlorophenoxy)-N-[(Z)-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]propanamide?
The canonical SMILES for (2S)-2-(2,4-dichlorophenoxy)-N-[(Z)-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]propanamide is COc1cc(/C=N\NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)c([N+](=O)[O-])cc1OCc1ccccc1.
What is the InChIKey of (2S)-2-(2,4-dichlorophenoxy)-N-[(Z)-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]propanamide?
The InChIKey is VCZSAZMDBMZBME-CKTUNODQSA-N. The full InChI is InChI=1S/C24H21Cl2N3O6/c1-15(35-21-9-8-18(25)11-19(21)26)24(30)28-27-13-17-10-22(33-2)23(12-20(17)29(31)32)34-14-16-6-4-3-5-7-16/h3-13,15H,14H2,1-2H3,(H,28,30)/b27-13-/t15-/m0/s1.
What are the key properties of (2S)-2-(2,4-dichlorophenoxy)-N-[(Z)-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]propanamide?
(2S)-2-(2,4-dichlorophenoxy)-N-[(Z)-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]propanamide has a molecular weight of 518.35 g/mol, XLogP of 5.41, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,4-dichlorophenoxy)-N-[(Z)-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 25301252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).