[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate

C18H17ClN2O7 — CID 8982646

IUPAC[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate
SMILESCOc1ccc(NC(=O)[C@H](C)OC(=O)COc2cccc(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17ClN2O7/c1-11(28-17(22)10-27-14-5-3-4-12(19)8-14)18(23)20-15-7-6-13(26-2)9-16(15)21(24)25/h3-9,11H,10H2,1-2H3,(H,20,23)/t11-/m0/s1
InChIKeyDRABHCSHRJQIGY-NSHDSACASA-N
MW408.79 g/mol
LogP3.21
Rot. Bonds8

About [(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate

[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate (PubChem CID 8982646) has the molecular formula C18H17ClN2O7 and a molecular weight of 408.79 g/mol. Its IUPAC name is [(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate
PubChem CID8982646
Molecular FormulaC18H17ClN2O7
Molecular Weight408.79 g/mol
Exact Mass408.07
IUPAC Name[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate
SMILESCOc1ccc(NC(=O)[C@H](C)OC(=O)COc2cccc(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17ClN2O7/c1-11(28-17(22)10-27-14-5-3-4-12(19)8-14)18(23)20-15-7-6-13(26-2)9-16(15)21(24)25/h3-9,11H,10H2,1-2H3,(H,20,23)/t11-/m0/s1
InChIKeyDRABHCSHRJQIGY-NSHDSACASA-N
XLogP3.21
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.79
LogP ≤ 53.21
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

[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate
CID 55416642
[1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate
CID 42985973
[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(2,4,5-trichlorophenoxy)acetate
CID 55417011
[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 41073202
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate
CID 55422486
[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 4-chloropyridine-2-carboxylate
CID 8570792
[(2R)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate
CID 8982728
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate
CID 46623604
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate
CID 8982982
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)acetate
CID 7764686
(2R)-2-(3-bromophenoxy)-N-(4-methoxy-2-nitrophenyl)propanamide
CID 7090808
5-[(3-chlorophenoxy)methyl]-N-(4-methoxy-2-nitrophenyl)furan-2-carboxamide
CID 19446107

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate?
The IUPAC name of [(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate (CID 8982646) is [(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate.
What is the SMILES notation for [(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate?
The canonical SMILES for [(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate is COc1ccc(NC(=O)[C@H](C)OC(=O)COc2cccc(Cl)c2)c([N+](=O)[O-])c1.
What is the InChIKey of [(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate?
The InChIKey is DRABHCSHRJQIGY-NSHDSACASA-N. The full InChI is InChI=1S/C18H17ClN2O7/c1-11(28-17(22)10-27-14-5-3-4-12(19)8-14)18(23)20-15-7-6-13(26-2)9-16(15)21(24)25/h3-9,11H,10H2,1-2H3,(H,20,23)/t11-/m0/s1.
What are the key properties of [(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate?
[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate has a molecular weight of 408.79 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate is sourced from PubChem (CID 8982646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).