[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate

C19H19ClN2O7 — CID 35987746

IUPAC[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc1OC
InChIInChI=1S/C19H19ClN2O7/c1-27-16-7-3-12(9-17(16)28-2)4-8-19(24)29-11-18(23)21-15-10-13(22(25)26)5-6-14(15)20/h3,5-7,9-10H,4,8,11H2,1-2H3,(H,21,23)
InChIKeyNPAIYEFYJQCKFQ-UHFFFAOYSA-N
MW422.82 g/mol
LogP3.38
Rot. Bonds9

About [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate

[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate (PubChem CID 35987746) has the molecular formula C19H19ClN2O7 and a molecular weight of 422.82 g/mol. Its IUPAC name is [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate.

Molecular Properties

Compound Name[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate
PubChem CID35987746
Molecular FormulaC19H19ClN2O7
Molecular Weight422.82 g/mol
Exact Mass422.09
IUPAC Name[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc1OC
InChIInChI=1S/C19H19ClN2O7/c1-27-16-7-3-12(9-17(16)28-2)4-8-19(24)29-11-18(23)21-15-10-13(22(25)26)5-6-14(15)20/h3,5-7,9-10H,4,8,11H2,1-2H3,(H,21,23)
InChIKeyNPAIYEFYJQCKFQ-UHFFFAOYSA-N
XLogP3.38
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.82
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate
CID 35987719
N-(2-chloro-5-nitrophenyl)-2-(2-methoxy-4-methylphenoxy)acetamide
CID 17359240
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] propanoate
CID 2087469
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate
CID 27043311
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 8524359
3-(3,4-diethoxyphenyl)-N-(2-methoxy-5-nitrophenyl)propanamide
CID 46764321
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-phenoxypropanoate
CID 7841631
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
CID 24982024
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 7705003
3-(3,4-dimethoxyphenyl)-N-[(4-nitrophenyl)methyl]propanamide
CID 23087634
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate
CID 8015310
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782632

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate?
The IUPAC name of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate (CID 35987746) is [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate.
What is the SMILES notation for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate?
The canonical SMILES for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate is COc1ccc(CCC(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc1OC.
What is the InChIKey of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate?
The InChIKey is NPAIYEFYJQCKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O7/c1-27-16-7-3-12(9-17(16)28-2)4-8-19(24)29-11-18(23)21-15-10-13(22(25)26)5-6-14(15)20/h3,5-7,9-10H,4,8,11H2,1-2H3,(H,21,23).
What are the key properties of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate?
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate has a molecular weight of 422.82 g/mol, XLogP of 3.38, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate is sourced from PubChem (CID 35987746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).