ethyl (Z)-2-(2-chloro-6,7-difluoroquinoline-3-carbonyl)-3-(dimethylamino)prop-2-enoate

C17H15ClF2N2O3 — CID 14853338

IUPACethyl (Z)-2-(2-chloro-6,7-difluoroquinoline-3-carbonyl)-3-(dimethylamino)prop-2-enoate
SMILESCCOC(=O)/C(=C\N(C)C)C(=O)c1cc2cc(F)c(F)cc2nc1Cl
InChIInChI=1S/C17H15ClF2N2O3/c1-4-25-17(24)11(8-22(2)3)15(23)10-5-9-6-12(19)13(20)7-14(9)21-16(10)18/h5-8H,4H2,1-3H3/b11-8-
InChIKeyCOMYBBUQYYTAQX-FLIBITNWSA-N
MW368.77 g/mol
LogP3.36
Rot. Bonds5

About ethyl (Z)-2-(2-chloro-6,7-difluoroquinoline-3-carbonyl)-3-(dimethylamino)prop-2-enoate

ethyl (Z)-2-(2-chloro-6,7-difluoroquinoline-3-carbonyl)-3-(dimethylamino)prop-2-enoate (PubChem CID 14853338) has the molecular formula C17H15ClF2N2O3 and a molecular weight of 368.77 g/mol. Its IUPAC name is ethyl (Z)-2-(2-chloro-6,7-difluoroquinoline-3-carbonyl)-3-(dimethylamino)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-(2-chloro-6,7-difluoroquinoline-3-carbonyl)-3-(dimethylamino)prop-2-enoate
PubChem CID14853338
Molecular FormulaC17H15ClF2N2O3
Molecular Weight368.77 g/mol
Exact Mass368.07
IUPAC Nameethyl (Z)-2-(2-chloro-6,7-difluoroquinoline-3-carbonyl)-3-(dimethylamino)prop-2-enoate
SMILESCCOC(=O)/C(=C\N(C)C)C(=O)c1cc2cc(F)c(F)cc2nc1Cl
InChIInChI=1S/C17H15ClF2N2O3/c1-4-25-17(24)11(8-22(2)3)15(23)10-5-9-6-12(19)13(20)7-14(9)21-16(10)18/h5-8H,4H2,1-3H3/b11-8-
InChIKeyCOMYBBUQYYTAQX-FLIBITNWSA-N
XLogP3.36
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.77
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-(2-chloro-6,7-difluoroquinoline-3-carbonyl)-3-(dimethylamino)prop-2-enoate?
The IUPAC name of ethyl (Z)-2-(2-chloro-6,7-difluoroquinoline-3-carbonyl)-3-(dimethylamino)prop-2-enoate (CID 14853338) is ethyl (Z)-2-(2-chloro-6,7-difluoroquinoline-3-carbonyl)-3-(dimethylamino)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-(2-chloro-6,7-difluoroquinoline-3-carbonyl)-3-(dimethylamino)prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-(2-chloro-6,7-difluoroquinoline-3-carbonyl)-3-(dimethylamino)prop-2-enoate is CCOC(=O)/C(=C\N(C)C)C(=O)c1cc2cc(F)c(F)cc2nc1Cl.
What is the InChIKey of ethyl (Z)-2-(2-chloro-6,7-difluoroquinoline-3-carbonyl)-3-(dimethylamino)prop-2-enoate?
The InChIKey is COMYBBUQYYTAQX-FLIBITNWSA-N. The full InChI is InChI=1S/C17H15ClF2N2O3/c1-4-25-17(24)11(8-22(2)3)15(23)10-5-9-6-12(19)13(20)7-14(9)21-16(10)18/h5-8H,4H2,1-3H3/b11-8-.
What are the key properties of ethyl (Z)-2-(2-chloro-6,7-difluoroquinoline-3-carbonyl)-3-(dimethylamino)prop-2-enoate?
ethyl (Z)-2-(2-chloro-6,7-difluoroquinoline-3-carbonyl)-3-(dimethylamino)prop-2-enoate has a molecular weight of 368.77 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-(2-chloro-6,7-difluoroquinoline-3-carbonyl)-3-(dimethylamino)prop-2-enoate is sourced from PubChem (CID 14853338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).