methyl 2,3,6-trichloro-5-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]benzoate

C14H11Cl3N2O4 — CID 88811375

IUPACmethyl 2,3,6-trichloro-5-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]benzoate
SMILESCCOC(=O)C(C#N)=CNc1cc(Cl)c(Cl)c(C(=O)OC)c1Cl
InChIInChI=1S/C14H11Cl3N2O4/c1-3-23-13(20)7(5-18)6-19-9-4-8(15)11(16)10(12(9)17)14(21)22-2/h4,6,19H,3H2,1-2H3
InChIKeyMPTYSHCXGFWGDA-UHFFFAOYSA-N
MW377.61 g/mol
LogP3.82
Rot. Bonds5

About methyl 2,3,6-trichloro-5-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]benzoate

methyl 2,3,6-trichloro-5-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]benzoate (PubChem CID 88811375) has the molecular formula C14H11Cl3N2O4 and a molecular weight of 377.61 g/mol. Its IUPAC name is methyl 2,3,6-trichloro-5-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2,3,6-trichloro-5-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]benzoate
PubChem CID88811375
Molecular FormulaC14H11Cl3N2O4
Molecular Weight377.61 g/mol
Exact Mass375.98
IUPAC Namemethyl 2,3,6-trichloro-5-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]benzoate
SMILESCCOC(=O)C(C#N)=CNc1cc(Cl)c(Cl)c(C(=O)OC)c1Cl
InChIInChI=1S/C14H11Cl3N2O4/c1-3-23-13(20)7(5-18)6-19-9-4-8(15)11(16)10(12(9)17)14(21)22-2/h4,6,19H,3H2,1-2H3
InChIKeyMPTYSHCXGFWGDA-UHFFFAOYSA-N
XLogP3.82
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.61
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-cyano-3-(2,4,5-trichloroanilino)prop-2-enoate
CID 17154962
propan-2-yl 2,3,6-trichloro-5-[(2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl)amino]benzoate
CID 88813798
ethyl (Z)-2-cyano-3-(2,3-dichloroanilino)prop-2-enoate
CID 41386519
2,3,6-trichloro-5-[(2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl)amino]benzoic acid
CID 88811954
propyl 2,6-dichloro-3-[(2-cyano-3-methoxy-3-oxoprop-1-enyl)amino]benzoate
CID 70627506
ethyl (E)-2-cyano-3-(3,5-dichloroanilino)prop-2-enoate
CID 8811229
methyl 3-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]naphthalene-2-carboxylate
CID 75363765
ethyl 2-chloro-4-[[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]benzoate
CID 46231354
ethyl 2-cyano-3-[2-(2,3,4-trichlorophenyl)hydrazinyl]prop-2-enoate
CID 70486646
ethyl 3-[2-chloro-3-(methylcarbamoyl)anilino]-2-cyanoprop-2-enoate
CID 70628301
ethyl (E)-2-cyano-3-[2-(2,4-dichlorophenyl)hydrazinyl]prop-2-enoate
CID 8812159
ethyl (E)-2-cyano-3-[2-(2,4-dichlorophenoxy)anilino]prop-2-enoate
CID 2798697

Frequently Asked Questions

What is the IUPAC name of methyl 2,3,6-trichloro-5-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]benzoate?
The IUPAC name of methyl 2,3,6-trichloro-5-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]benzoate (CID 88811375) is methyl 2,3,6-trichloro-5-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]benzoate.
What is the SMILES notation for methyl 2,3,6-trichloro-5-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]benzoate?
The canonical SMILES for methyl 2,3,6-trichloro-5-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]benzoate is CCOC(=O)C(C#N)=CNc1cc(Cl)c(Cl)c(C(=O)OC)c1Cl.
What is the InChIKey of methyl 2,3,6-trichloro-5-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]benzoate?
The InChIKey is MPTYSHCXGFWGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl3N2O4/c1-3-23-13(20)7(5-18)6-19-9-4-8(15)11(16)10(12(9)17)14(21)22-2/h4,6,19H,3H2,1-2H3.
What are the key properties of methyl 2,3,6-trichloro-5-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]benzoate?
methyl 2,3,6-trichloro-5-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]benzoate has a molecular weight of 377.61 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,6-trichloro-5-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]benzoate is sourced from PubChem (CID 88811375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).