[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate

C18H15Cl2N3O6 — CID 55320498

IUPAC[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
SMILESCC(OC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C18H15Cl2N3O6/c1-10(17(25)22-13-4-2-3-12(19)8-13)29-16(24)9-21-18(26)11-5-6-14(20)15(7-11)23(27)28/h2-8,10H,9H2,1H3,(H,21,26)(H,22,25)
InChIKeyVXPBLPGPVSZZGH-UHFFFAOYSA-N
MW440.24 g/mol
LogP3.20
Rot. Bonds7

About [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate

[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate (PubChem CID 55320498) has the molecular formula C18H15Cl2N3O6 and a molecular weight of 440.24 g/mol. Its IUPAC name is [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Name[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
PubChem CID55320498
Molecular FormulaC18H15Cl2N3O6
Molecular Weight440.24 g/mol
Exact Mass439.03
IUPAC Name[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
SMILESCC(OC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C18H15Cl2N3O6/c1-10(17(25)22-13-4-2-3-12(19)8-13)29-16(24)9-21-18(26)11-5-6-14(20)15(7-11)23(27)28/h2-8,10H,9H2,1H3,(H,21,26)(H,22,25)
InChIKeyVXPBLPGPVSZZGH-UHFFFAOYSA-N
XLogP3.20
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.24
LogP ≤ 53.20
H-Bond Donors ≤ 52
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

[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 55320639
[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 2-[(3,4-dichlorobenzoyl)amino]acetate
CID 29155077
[1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 46791490
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363647
[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 55425893
[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363919
[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 98869594
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]acetate
CID 7878422
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269570
[2-(3-methylanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 7877296
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620157
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate
CID 2433202

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
The IUPAC name of [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate (CID 55320498) is [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate.
What is the SMILES notation for [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
The canonical SMILES for [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate is CC(OC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
The InChIKey is VXPBLPGPVSZZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N3O6/c1-10(17(25)22-13-4-2-3-12(19)8-13)29-16(24)9-21-18(26)11-5-6-14(20)15(7-11)23(27)28/h2-8,10H,9H2,1H3,(H,21,26)(H,22,25).
What are the key properties of [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate has a molecular weight of 440.24 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 55320498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).