(5-chloro-2-methoxyphenyl)methyl 3-[(4-nitrobenzoyl)amino]propanoate

C18H17ClN2O6 — CID 8936956

IUPAC(5-chloro-2-methoxyphenyl)methyl 3-[(4-nitrobenzoyl)amino]propanoate
SMILESCOc1ccc(Cl)cc1COC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H17ClN2O6/c1-26-16-7-4-14(19)10-13(16)11-27-17(22)8-9-20-18(23)12-2-5-15(6-3-12)21(24)25/h2-7,10H,8-9,11H2,1H3,(H,20,23)
InChIKeyDCBBNMXNRPYOFV-UHFFFAOYSA-N
MW392.80 g/mol
LogP3.12
Rot. Bonds8

About (5-chloro-2-methoxyphenyl)methyl 3-[(4-nitrobenzoyl)amino]propanoate

(5-chloro-2-methoxyphenyl)methyl 3-[(4-nitrobenzoyl)amino]propanoate (PubChem CID 8936956) has the molecular formula C18H17ClN2O6 and a molecular weight of 392.80 g/mol. Its IUPAC name is (5-chloro-2-methoxyphenyl)methyl 3-[(4-nitrobenzoyl)amino]propanoate.

Molecular Properties

Compound Name(5-chloro-2-methoxyphenyl)methyl 3-[(4-nitrobenzoyl)amino]propanoate
PubChem CID8936956
Molecular FormulaC18H17ClN2O6
Molecular Weight392.80 g/mol
Exact Mass392.08
IUPAC Name(5-chloro-2-methoxyphenyl)methyl 3-[(4-nitrobenzoyl)amino]propanoate
SMILESCOc1ccc(Cl)cc1COC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H17ClN2O6/c1-26-16-7-4-14(19)10-13(16)11-27-17(22)8-9-20-18(23)12-2-5-15(6-3-12)21(24)25/h2-7,10H,8-9,11H2,1H3,(H,20,23)
InChIKeyDCBBNMXNRPYOFV-UHFFFAOYSA-N
XLogP3.12
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.80
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 30386129
(3-methoxyphenyl)methyl 3-[(4-nitrobenzoyl)amino]propanoate
CID 32713096
propyl 3-[(4-nitrobenzoyl)amino]propanoate
CID 9265621
(2,6-dimethoxyphenyl) 3-[(4-nitrobenzoyl)amino]propanoate
CID 7698716
[2-(3,4-dichlorophenyl)-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate
CID 32712005
N-[3-[2-(4-chlorobenzoyl)hydrazinyl]-3-oxopropyl]-4-nitrobenzamide
CID 2678141
N-[3-[2-(2,5-dichlorobenzoyl)hydrazinyl]-3-oxopropyl]-4-nitrobenzamide
CID 18229739
N-[2-(5-chloro-2-methoxyphenyl)ethyl]-4-methoxybenzamide
CID 110787720
methyl 3-[2-[(4-nitrobenzoyl)amino]ethylamino]propanoate
CID 59803620
N-[3-[2-(2,4-dichlorophenyl)ethylamino]-3-oxopropyl]-4-nitrobenzamide
CID 9246410
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3,5-dinitrobenzamide
CID 26726400
(2-butoxy-2-oxoethyl) 3-[(4-nitrobenzoyl)amino]propanoate
CID 18269497

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methoxyphenyl)methyl 3-[(4-nitrobenzoyl)amino]propanoate?
The IUPAC name of (5-chloro-2-methoxyphenyl)methyl 3-[(4-nitrobenzoyl)amino]propanoate (CID 8936956) is (5-chloro-2-methoxyphenyl)methyl 3-[(4-nitrobenzoyl)amino]propanoate.
What is the SMILES notation for (5-chloro-2-methoxyphenyl)methyl 3-[(4-nitrobenzoyl)amino]propanoate?
The canonical SMILES for (5-chloro-2-methoxyphenyl)methyl 3-[(4-nitrobenzoyl)amino]propanoate is COc1ccc(Cl)cc1COC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (5-chloro-2-methoxyphenyl)methyl 3-[(4-nitrobenzoyl)amino]propanoate?
The InChIKey is DCBBNMXNRPYOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O6/c1-26-16-7-4-14(19)10-13(16)11-27-17(22)8-9-20-18(23)12-2-5-15(6-3-12)21(24)25/h2-7,10H,8-9,11H2,1H3,(H,20,23).
What are the key properties of (5-chloro-2-methoxyphenyl)methyl 3-[(4-nitrobenzoyl)amino]propanoate?
(5-chloro-2-methoxyphenyl)methyl 3-[(4-nitrobenzoyl)amino]propanoate has a molecular weight of 392.80 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methoxyphenyl)methyl 3-[(4-nitrobenzoyl)amino]propanoate is sourced from PubChem (CID 8936956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).