[4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] prop-2-enoate

C16H10Cl2N2O5 — CID 14126819

IUPAC[4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(Cl)cc1C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C16H10Cl2N2O5/c1-2-15(21)25-14-6-3-9(17)7-11(14)16(22)19-13-5-4-10(20(23)24)8-12(13)18/h2-8H,1H2,(H,19,22)
InChIKeyWMFYYRSSWNLLOZ-UHFFFAOYSA-N
MW381.17 g/mol
LogP4.25
Rot. Bonds5

About [4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] prop-2-enoate

[4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] prop-2-enoate (PubChem CID 14126819) has the molecular formula C16H10Cl2N2O5 and a molecular weight of 381.17 g/mol. Its IUPAC name is [4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] prop-2-enoate
PubChem CID14126819
Molecular FormulaC16H10Cl2N2O5
Molecular Weight381.17 g/mol
Exact Mass380.00
IUPAC Name[4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(Cl)cc1C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C16H10Cl2N2O5/c1-2-15(21)25-14-6-3-9(17)7-11(14)16(22)19-13-5-4-10(20(23)24)8-12(13)18/h2-8H,1H2,(H,19,22)
InChIKeyWMFYYRSSWNLLOZ-UHFFFAOYSA-N
XLogP4.25
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.17
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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] 2-amino-3-methylbutanoate
CID 178041049
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
[4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] 4-piperidin-1-ylpiperidine-1-carboxylate
CID 130230135
2-chloro-N-(2-chloro-4-nitrophenyl)-5-nitrobenzamide
CID 4594592
5-chloro-N-(2-chloro-4-nitrophenyl)-2-(2-morpholin-4-ylethoxy)benzamide
CID 71527591
2-aminoethanol;5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide
CID 14992
N-(2-chloro-4-nitrophenyl)-5-ethenyl-2-hydroxybenzamide
CID 163370469
2-amino-4-bromo-N-(2-chloro-4-nitrophenyl)benzamide
CID 79704221
3-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxy-5-nitrobenzamide
CID 5193542
N-(2-chloro-4-nitrophenyl)-2-ethoxybenzamide
CID 2931673
[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] prop-2-enoate?
The IUPAC name of [4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] prop-2-enoate (CID 14126819) is [4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] prop-2-enoate.
What is the SMILES notation for [4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] prop-2-enoate?
The canonical SMILES for [4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] prop-2-enoate is C=CC(=O)Oc1ccc(Cl)cc1C(=O)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of [4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] prop-2-enoate?
The InChIKey is WMFYYRSSWNLLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2N2O5/c1-2-15(21)25-14-6-3-9(17)7-11(14)16(22)19-13-5-4-10(20(23)24)8-12(13)18/h2-8H,1H2,(H,19,22).
What are the key properties of [4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] prop-2-enoate?
[4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] prop-2-enoate has a molecular weight of 381.17 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] prop-2-enoate is sourced from PubChem (CID 14126819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).