[4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] 2-amino-3-methylbutanoate

C18H17Cl2N3O5 — CID 178041049

IUPAC[4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] 2-amino-3-methylbutanoate
SMILESCC(C)C(N)C(=O)Oc1ccc(Cl)cc1C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C18H17Cl2N3O5/c1-9(2)16(21)18(25)28-15-6-3-10(19)7-12(15)17(24)22-14-5-4-11(23(26)27)8-13(14)20/h3-9,16H,21H2,1-2H3,(H,22,24)
InChIKeyHQUXJROQAAGRAU-UHFFFAOYSA-N
MW426.26 g/mol
LogP4.04
Rot. Bonds6

About [4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] 2-amino-3-methylbutanoate

[4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] 2-amino-3-methylbutanoate (PubChem CID 178041049) has the molecular formula C18H17Cl2N3O5 and a molecular weight of 426.26 g/mol. Its IUPAC name is [4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] 2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] 2-amino-3-methylbutanoate
PubChem CID178041049
Molecular FormulaC18H17Cl2N3O5
Molecular Weight426.26 g/mol
Exact Mass425.05
IUPAC Name[4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] 2-amino-3-methylbutanoate
SMILESCC(C)C(N)C(=O)Oc1ccc(Cl)cc1C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C18H17Cl2N3O5/c1-9(2)16(21)18(25)28-15-6-3-10(19)7-12(15)17(24)22-14-5-4-11(23(26)27)8-13(14)20/h3-9,16H,21H2,1-2H3,(H,22,24)
InChIKeyHQUXJROQAAGRAU-UHFFFAOYSA-N
XLogP4.04
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.26
LogP ≤ 54.04
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] 4-nitrobenzoate
CID 3976905
[4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] prop-2-enoate
CID 14126819
5-chloro-N-(2-chloro-4-nitro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-2-hydroxybenzamide
CID 71312570
2-chloro-N-(2-chloro-4-nitrophenyl)-5-nitrobenzamide
CID 4594592
2-aminoethanol;5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide
CID 14992
[4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] 4-piperidin-1-ylpiperidine-1-carboxylate
CID 130230135
2-amino-N-(2-chloro-4-nitrophenyl)propanamide
CID 43218156
N-(2-chloro-4-nitrophenyl)-2-methylpropanamide
CID 3512908
2-amino-4-bromo-N-(2-chloro-4-nitrophenyl)benzamide
CID 79704221
2-bromo-N-(2-chloro-4-nitrophenyl)-5-methylbenzamide
CID 81003282
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)propanoate
CID 23958969
[4-chloro-2-[(2-methoxy-4-nitrophenyl)carbamoyl]phenyl] piperazine-1-carboxylate
CID 163370552

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] 2-amino-3-methylbutanoate?
The IUPAC name of [4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] 2-amino-3-methylbutanoate (CID 178041049) is [4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] 2-amino-3-methylbutanoate.
What is the SMILES notation for [4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] 2-amino-3-methylbutanoate?
The canonical SMILES for [4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] 2-amino-3-methylbutanoate is CC(C)C(N)C(=O)Oc1ccc(Cl)cc1C(=O)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of [4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] 2-amino-3-methylbutanoate?
The InChIKey is HQUXJROQAAGRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O5/c1-9(2)16(21)18(25)28-15-6-3-10(19)7-12(15)17(24)22-14-5-4-11(23(26)27)8-13(14)20/h3-9,16H,21H2,1-2H3,(H,22,24).
What are the key properties of [4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] 2-amino-3-methylbutanoate?
[4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] 2-amino-3-methylbutanoate has a molecular weight of 426.26 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] 2-amino-3-methylbutanoate is sourced from PubChem (CID 178041049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).