propyl 2,6-dichloro-3-[(2-cyano-3-methoxy-3-oxoprop-1-enyl)amino]benzoate

C15H14Cl2N2O4 — CID 70627506

IUPACpropyl 2,6-dichloro-3-[(2-cyano-3-methoxy-3-oxoprop-1-enyl)amino]benzoate
SMILESCCCOC(=O)c1c(Cl)ccc(NC=C(C#N)C(=O)OC)c1Cl
InChIInChI=1S/C15H14Cl2N2O4/c1-3-6-23-15(21)12-10(16)4-5-11(13(12)17)19-8-9(7-18)14(20)22-2/h4-5,8,19H,3,6H2,1-2H3
InChIKeyXQBCCMPAJKPWMH-UHFFFAOYSA-N
MW357.19 g/mol
LogP3.55
Rot. Bonds6

About propyl 2,6-dichloro-3-[(2-cyano-3-methoxy-3-oxoprop-1-enyl)amino]benzoate

propyl 2,6-dichloro-3-[(2-cyano-3-methoxy-3-oxoprop-1-enyl)amino]benzoate (PubChem CID 70627506) has the molecular formula C15H14Cl2N2O4 and a molecular weight of 357.19 g/mol. Its IUPAC name is propyl 2,6-dichloro-3-[(2-cyano-3-methoxy-3-oxoprop-1-enyl)amino]benzoate.

Molecular Properties

Compound Namepropyl 2,6-dichloro-3-[(2-cyano-3-methoxy-3-oxoprop-1-enyl)amino]benzoate
PubChem CID70627506
Molecular FormulaC15H14Cl2N2O4
Molecular Weight357.19 g/mol
Exact Mass356.03
IUPAC Namepropyl 2,6-dichloro-3-[(2-cyano-3-methoxy-3-oxoprop-1-enyl)amino]benzoate
SMILESCCCOC(=O)c1c(Cl)ccc(NC=C(C#N)C(=O)OC)c1Cl
InChIInChI=1S/C15H14Cl2N2O4/c1-3-6-23-15(21)12-10(16)4-5-11(13(12)17)19-8-9(7-18)14(20)22-2/h4-5,8,19H,3,6H2,1-2H3
InChIKeyXQBCCMPAJKPWMH-UHFFFAOYSA-N
XLogP3.55
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.19
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,3,6-trichloro-5-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]benzoate
CID 88811375
ethyl (Z)-2-cyano-3-(2,3-dichloroanilino)prop-2-enoate
CID 41386519
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 2-cyano-3-[2-(2,3,4-trichlorophenyl)hydrazinyl]prop-2-enoate
CID 70486646
2,3,6-trichloro-5-[(2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl)amino]benzoic acid
CID 88811954
ethyl (E)-2-cyano-3-(2-propoxyanilino)prop-2-enoate
CID 8812471
2,6-dichloro-3-(2,2-dicyanoethenylamino)benzoic acid
CID 168541614
ethyl 3-[2-chloro-3-(methylcarbamoyl)anilino]-2-cyanoprop-2-enoate
CID 70628301
methyl (E)-3-(3-chloro-4-methylanilino)-2-cyanoprop-2-enoate
CID 17138319
methyl (E)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoate
CID 17138291
methyl (E)-2-cyano-3-[4-(ethylcarbamoyl)anilino]prop-2-enoate
CID 17234428

Frequently Asked Questions

What is the IUPAC name of propyl 2,6-dichloro-3-[(2-cyano-3-methoxy-3-oxoprop-1-enyl)amino]benzoate?
The IUPAC name of propyl 2,6-dichloro-3-[(2-cyano-3-methoxy-3-oxoprop-1-enyl)amino]benzoate (CID 70627506) is propyl 2,6-dichloro-3-[(2-cyano-3-methoxy-3-oxoprop-1-enyl)amino]benzoate.
What is the SMILES notation for propyl 2,6-dichloro-3-[(2-cyano-3-methoxy-3-oxoprop-1-enyl)amino]benzoate?
The canonical SMILES for propyl 2,6-dichloro-3-[(2-cyano-3-methoxy-3-oxoprop-1-enyl)amino]benzoate is CCCOC(=O)c1c(Cl)ccc(NC=C(C#N)C(=O)OC)c1Cl.
What is the InChIKey of propyl 2,6-dichloro-3-[(2-cyano-3-methoxy-3-oxoprop-1-enyl)amino]benzoate?
The InChIKey is XQBCCMPAJKPWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N2O4/c1-3-6-23-15(21)12-10(16)4-5-11(13(12)17)19-8-9(7-18)14(20)22-2/h4-5,8,19H,3,6H2,1-2H3.
What are the key properties of propyl 2,6-dichloro-3-[(2-cyano-3-methoxy-3-oxoprop-1-enyl)amino]benzoate?
propyl 2,6-dichloro-3-[(2-cyano-3-methoxy-3-oxoprop-1-enyl)amino]benzoate has a molecular weight of 357.19 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2,6-dichloro-3-[(2-cyano-3-methoxy-3-oxoprop-1-enyl)amino]benzoate is sourced from PubChem (CID 70627506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).