ethyl 3-[acetyl-[(3,4-dichlorophenyl)methyl]amino]-4-nitrobenzoate

C18H16Cl2N2O5 — CID 54249573

IUPACethyl 3-[acetyl-[(3,4-dichlorophenyl)methyl]amino]-4-nitrobenzoate
SMILESCCOC(=O)c1ccc([N+](=O)[O-])c(N(Cc2ccc(Cl)c(Cl)c2)C(C)=O)c1
InChIInChI=1S/C18H16Cl2N2O5/c1-3-27-18(24)13-5-7-16(22(25)26)17(9-13)21(11(2)23)10-12-4-6-14(19)15(20)8-12/h4-9H,3,10H2,1-2H3
InChIKeyQVUMXLBBGQIXNF-UHFFFAOYSA-N
MW411.24 g/mol
LogP4.63
Rot. Bonds6

About ethyl 3-[acetyl-[(3,4-dichlorophenyl)methyl]amino]-4-nitrobenzoate

ethyl 3-[acetyl-[(3,4-dichlorophenyl)methyl]amino]-4-nitrobenzoate (PubChem CID 54249573) has the molecular formula C18H16Cl2N2O5 and a molecular weight of 411.24 g/mol. Its IUPAC name is ethyl 3-[acetyl-[(3,4-dichlorophenyl)methyl]amino]-4-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-[acetyl-[(3,4-dichlorophenyl)methyl]amino]-4-nitrobenzoate
PubChem CID54249573
Molecular FormulaC18H16Cl2N2O5
Molecular Weight411.24 g/mol
Exact Mass410.04
IUPAC Nameethyl 3-[acetyl-[(3,4-dichlorophenyl)methyl]amino]-4-nitrobenzoate
SMILESCCOC(=O)c1ccc([N+](=O)[O-])c(N(Cc2ccc(Cl)c(Cl)c2)C(C)=O)c1
InChIInChI=1S/C18H16Cl2N2O5/c1-3-27-18(24)13-5-7-16(22(25)26)17(9-13)21(11(2)23)10-12-4-6-14(19)15(20)8-12/h4-9H,3,10H2,1-2H3
InChIKeyQVUMXLBBGQIXNF-UHFFFAOYSA-N
XLogP4.63
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.24
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

ethyl 3-[acetyl-[(2-chlorophenyl)methyl]amino]-4-nitrobenzoate
CID 54382732
ethyl 3-[acetyl-[(2,4-dichlorophenyl)methyl]amino]-4-nitrobenzoate
CID 54165743
ethyl 3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate
CID 27795448
ethyl 3-[benzoyl-[(2-chlorophenyl)methyl]amino]-4-nitrobenzoate
CID 54290444
ethyl 3-nitro-4-[(4-phenylphenyl)methyl-propanoylamino]benzoate
CID 57242892
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 34193774
ethyl 4-ethyl-3-nitrobenzoate
CID 43448997
[2-oxo-2-(4-propylphenyl)ethyl] 4-chloro-3-nitrobenzoate
CID 7764857
ethyl 2,6-dichloro-3-nitrobenzoate
CID 43448985
ethyl 4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]-(pyridin-3-ylmethyl)amino]benzoate
CID 23096104
ethyl 4-acetamido-3-nitrobenzoate
CID 2826598
ethyl 4-(2-chloro-5-nitrophenyl)benzoate
CID 59822393

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[acetyl-[(3,4-dichlorophenyl)methyl]amino]-4-nitrobenzoate?
The IUPAC name of ethyl 3-[acetyl-[(3,4-dichlorophenyl)methyl]amino]-4-nitrobenzoate (CID 54249573) is ethyl 3-[acetyl-[(3,4-dichlorophenyl)methyl]amino]-4-nitrobenzoate.
What is the SMILES notation for ethyl 3-[acetyl-[(3,4-dichlorophenyl)methyl]amino]-4-nitrobenzoate?
The canonical SMILES for ethyl 3-[acetyl-[(3,4-dichlorophenyl)methyl]amino]-4-nitrobenzoate is CCOC(=O)c1ccc([N+](=O)[O-])c(N(Cc2ccc(Cl)c(Cl)c2)C(C)=O)c1.
What is the InChIKey of ethyl 3-[acetyl-[(3,4-dichlorophenyl)methyl]amino]-4-nitrobenzoate?
The InChIKey is QVUMXLBBGQIXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2O5/c1-3-27-18(24)13-5-7-16(22(25)26)17(9-13)21(11(2)23)10-12-4-6-14(19)15(20)8-12/h4-9H,3,10H2,1-2H3.
What are the key properties of ethyl 3-[acetyl-[(3,4-dichlorophenyl)methyl]amino]-4-nitrobenzoate?
ethyl 3-[acetyl-[(3,4-dichlorophenyl)methyl]amino]-4-nitrobenzoate has a molecular weight of 411.24 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[acetyl-[(3,4-dichlorophenyl)methyl]amino]-4-nitrobenzoate is sourced from PubChem (CID 54249573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).