[3,5-dichloro-4-[4-(2-methylpropanoylamino)-3-nitrophenoxy]phenyl] propanoate

C19H18Cl2N2O6 — CID 91558705

IUPAC[3,5-dichloro-4-[4-(2-methylpropanoylamino)-3-nitrophenoxy]phenyl] propanoate
SMILESCCC(=O)Oc1cc(Cl)c(Oc2ccc(NC(=O)C(C)C)c([N+](=O)[O-])c2)c(Cl)c1
InChIInChI=1S/C19H18Cl2N2O6/c1-4-17(24)28-12-7-13(20)18(14(21)8-12)29-11-5-6-15(16(9-11)23(26)27)22-19(25)10(2)3/h5-10H,4H2,1-3H3,(H,22,25)
InChIKeyIKKKPWSTLWTPDD-UHFFFAOYSA-N
MW441.27 g/mol
LogP5.60
Rot. Bonds7

About [3,5-dichloro-4-[4-(2-methylpropanoylamino)-3-nitrophenoxy]phenyl] propanoate

[3,5-dichloro-4-[4-(2-methylpropanoylamino)-3-nitrophenoxy]phenyl] propanoate (PubChem CID 91558705) has the molecular formula C19H18Cl2N2O6 and a molecular weight of 441.27 g/mol. Its IUPAC name is [3,5-dichloro-4-[4-(2-methylpropanoylamino)-3-nitrophenoxy]phenyl] propanoate.

Molecular Properties

Compound Name[3,5-dichloro-4-[4-(2-methylpropanoylamino)-3-nitrophenoxy]phenyl] propanoate
PubChem CID91558705
Molecular FormulaC19H18Cl2N2O6
Molecular Weight441.27 g/mol
Exact Mass440.05
IUPAC Name[3,5-dichloro-4-[4-(2-methylpropanoylamino)-3-nitrophenoxy]phenyl] propanoate
SMILESCCC(=O)Oc1cc(Cl)c(Oc2ccc(NC(=O)C(C)C)c([N+](=O)[O-])c2)c(Cl)c1
InChIInChI=1S/C19H18Cl2N2O6/c1-4-17(24)28-12-7-13(20)18(14(21)8-12)29-11-5-6-15(16(9-11)23(26)27)22-19(25)10(2)3/h5-10H,4H2,1-3H3,(H,22,25)
InChIKeyIKKKPWSTLWTPDD-UHFFFAOYSA-N
XLogP5.60
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.27
LogP ≤ 55.60
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-(4-ethoxy-2-nitrophenyl)-3-methylbutanamide
CID 60780427
N-(4-hydroxy-2-nitrophenyl)-2-methylpropanamide
CID 64592033
[4-[3-bromo-4-(2-chloropropanoylamino)phenoxy]-3,5-dichlorophenyl] pentanoate
CID 90691170
[4-(4-amino-3-nitrophenoxy)-3,5-dibromophenyl] propanoate
CID 91189876
N-[2-nitro-4-(2,3,4,5,6-pentafluorophenoxy)phenyl]acetamide
CID 3094461
N-(4-methoxy-2-nitrophenyl)-2-(methylamino)propanamide
CID 60676291
N-(2-chloro-4-nitrophenyl)-2-methylpropanamide
CID 3512908
[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(2,4,5-trichlorophenoxy)acetate
CID 55417011
[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate
CID 55416642
4-(4-methoxy-2-nitroanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103496515
[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate
CID 8982646
2-amino-N-(4-methoxy-2-nitrophenyl)-4-methylpentanamide
CID 43708269

Frequently Asked Questions

What is the IUPAC name of [3,5-dichloro-4-[4-(2-methylpropanoylamino)-3-nitrophenoxy]phenyl] propanoate?
The IUPAC name of [3,5-dichloro-4-[4-(2-methylpropanoylamino)-3-nitrophenoxy]phenyl] propanoate (CID 91558705) is [3,5-dichloro-4-[4-(2-methylpropanoylamino)-3-nitrophenoxy]phenyl] propanoate.
What is the SMILES notation for [3,5-dichloro-4-[4-(2-methylpropanoylamino)-3-nitrophenoxy]phenyl] propanoate?
The canonical SMILES for [3,5-dichloro-4-[4-(2-methylpropanoylamino)-3-nitrophenoxy]phenyl] propanoate is CCC(=O)Oc1cc(Cl)c(Oc2ccc(NC(=O)C(C)C)c([N+](=O)[O-])c2)c(Cl)c1.
What is the InChIKey of [3,5-dichloro-4-[4-(2-methylpropanoylamino)-3-nitrophenoxy]phenyl] propanoate?
The InChIKey is IKKKPWSTLWTPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N2O6/c1-4-17(24)28-12-7-13(20)18(14(21)8-12)29-11-5-6-15(16(9-11)23(26)27)22-19(25)10(2)3/h5-10H,4H2,1-3H3,(H,22,25).
What are the key properties of [3,5-dichloro-4-[4-(2-methylpropanoylamino)-3-nitrophenoxy]phenyl] propanoate?
[3,5-dichloro-4-[4-(2-methylpropanoylamino)-3-nitrophenoxy]phenyl] propanoate has a molecular weight of 441.27 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dichloro-4-[4-(2-methylpropanoylamino)-3-nitrophenoxy]phenyl] propanoate is sourced from PubChem (CID 91558705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).