ethyl 3-(4-chlorophenyl)-2-cyano-3-[(2,6-difluorobenzoyl)amino]prop-2-enoate

C19H13ClF2N2O3 — CID 91219126

IUPACethyl 3-(4-chlorophenyl)-2-cyano-3-[(2,6-difluorobenzoyl)amino]prop-2-enoate
SMILESCCOC(=O)C(C#N)=C(NC(=O)c1c(F)cccc1F)c1ccc(Cl)cc1
InChIInChI=1S/C19H13ClF2N2O3/c1-2-27-19(26)13(10-23)17(11-6-8-12(20)9-7-11)24-18(25)16-14(21)4-3-5-15(16)22/h3-9H,2H2,1H3,(H,24,25)
InChIKeyQZHMMDWDQNIESH-UHFFFAOYSA-N
MW390.77 g/mol
LogP3.85
Rot. Bonds5

About ethyl 3-(4-chlorophenyl)-2-cyano-3-[(2,6-difluorobenzoyl)amino]prop-2-enoate

ethyl 3-(4-chlorophenyl)-2-cyano-3-[(2,6-difluorobenzoyl)amino]prop-2-enoate (PubChem CID 91219126) has the molecular formula C19H13ClF2N2O3 and a molecular weight of 390.77 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)-2-cyano-3-[(2,6-difluorobenzoyl)amino]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(4-chlorophenyl)-2-cyano-3-[(2,6-difluorobenzoyl)amino]prop-2-enoate
PubChem CID91219126
Molecular FormulaC19H13ClF2N2O3
Molecular Weight390.77 g/mol
Exact Mass390.06
IUPAC Nameethyl 3-(4-chlorophenyl)-2-cyano-3-[(2,6-difluorobenzoyl)amino]prop-2-enoate
SMILESCCOC(=O)C(C#N)=C(NC(=O)c1c(F)cccc1F)c1ccc(Cl)cc1
InChIInChI=1S/C19H13ClF2N2O3/c1-2-27-19(26)13(10-23)17(11-6-8-12(20)9-7-11)24-18(25)16-14(21)4-3-5-15(16)22/h3-9H,2H2,1H3,(H,24,25)
InChIKeyQZHMMDWDQNIESH-UHFFFAOYSA-N
XLogP3.85
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.77
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorophenyl)-2-cyano-3-[(2,6-difluorobenzoyl)amino]prop-2-enoate?
The IUPAC name of ethyl 3-(4-chlorophenyl)-2-cyano-3-[(2,6-difluorobenzoyl)amino]prop-2-enoate (CID 91219126) is ethyl 3-(4-chlorophenyl)-2-cyano-3-[(2,6-difluorobenzoyl)amino]prop-2-enoate.
What is the SMILES notation for ethyl 3-(4-chlorophenyl)-2-cyano-3-[(2,6-difluorobenzoyl)amino]prop-2-enoate?
The canonical SMILES for ethyl 3-(4-chlorophenyl)-2-cyano-3-[(2,6-difluorobenzoyl)amino]prop-2-enoate is CCOC(=O)C(C#N)=C(NC(=O)c1c(F)cccc1F)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 3-(4-chlorophenyl)-2-cyano-3-[(2,6-difluorobenzoyl)amino]prop-2-enoate?
The InChIKey is QZHMMDWDQNIESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF2N2O3/c1-2-27-19(26)13(10-23)17(11-6-8-12(20)9-7-11)24-18(25)16-14(21)4-3-5-15(16)22/h3-9H,2H2,1H3,(H,24,25).
What are the key properties of ethyl 3-(4-chlorophenyl)-2-cyano-3-[(2,6-difluorobenzoyl)amino]prop-2-enoate?
ethyl 3-(4-chlorophenyl)-2-cyano-3-[(2,6-difluorobenzoyl)amino]prop-2-enoate has a molecular weight of 390.77 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorophenyl)-2-cyano-3-[(2,6-difluorobenzoyl)amino]prop-2-enoate is sourced from PubChem (CID 91219126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).