ethyl (Z)-2-(2,7-dichloro-6-fluoroquinoline-3-carbonyl)-3-(dimethylamino)prop-2-enoate

C17H15Cl2FN2O3 — CID 14726626

IUPACethyl (Z)-2-(2,7-dichloro-6-fluoroquinoline-3-carbonyl)-3-(dimethylamino)prop-2-enoate
SMILESCCOC(=O)/C(=C\N(C)C)C(=O)c1cc2cc(F)c(Cl)cc2nc1Cl
InChIInChI=1S/C17H15Cl2FN2O3/c1-4-25-17(24)11(8-22(2)3)15(23)10-5-9-6-13(20)12(18)7-14(9)21-16(10)19/h5-8H,4H2,1-3H3/b11-8-
InChIKeyKVPNZYACFMNSQN-FLIBITNWSA-N
MW385.22 g/mol
LogP3.87
Rot. Bonds5

About ethyl (Z)-2-(2,7-dichloro-6-fluoroquinoline-3-carbonyl)-3-(dimethylamino)prop-2-enoate

ethyl (Z)-2-(2,7-dichloro-6-fluoroquinoline-3-carbonyl)-3-(dimethylamino)prop-2-enoate (PubChem CID 14726626) has the molecular formula C17H15Cl2FN2O3 and a molecular weight of 385.22 g/mol. Its IUPAC name is ethyl (Z)-2-(2,7-dichloro-6-fluoroquinoline-3-carbonyl)-3-(dimethylamino)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-(2,7-dichloro-6-fluoroquinoline-3-carbonyl)-3-(dimethylamino)prop-2-enoate
PubChem CID14726626
Molecular FormulaC17H15Cl2FN2O3
Molecular Weight385.22 g/mol
Exact Mass384.04
IUPAC Nameethyl (Z)-2-(2,7-dichloro-6-fluoroquinoline-3-carbonyl)-3-(dimethylamino)prop-2-enoate
SMILESCCOC(=O)/C(=C\N(C)C)C(=O)c1cc2cc(F)c(Cl)cc2nc1Cl
InChIInChI=1S/C17H15Cl2FN2O3/c1-4-25-17(24)11(8-22(2)3)15(23)10-5-9-6-13(20)12(18)7-14(9)21-16(10)19/h5-8H,4H2,1-3H3/b11-8-
InChIKeyKVPNZYACFMNSQN-FLIBITNWSA-N
XLogP3.87
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.22
LogP ≤ 53.87
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-(2,7-dichloro-6-fluoroquinoline-3-carbonyl)-3-(dimethylamino)prop-2-enoate?
The IUPAC name of ethyl (Z)-2-(2,7-dichloro-6-fluoroquinoline-3-carbonyl)-3-(dimethylamino)prop-2-enoate (CID 14726626) is ethyl (Z)-2-(2,7-dichloro-6-fluoroquinoline-3-carbonyl)-3-(dimethylamino)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-(2,7-dichloro-6-fluoroquinoline-3-carbonyl)-3-(dimethylamino)prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-(2,7-dichloro-6-fluoroquinoline-3-carbonyl)-3-(dimethylamino)prop-2-enoate is CCOC(=O)/C(=C\N(C)C)C(=O)c1cc2cc(F)c(Cl)cc2nc1Cl.
What is the InChIKey of ethyl (Z)-2-(2,7-dichloro-6-fluoroquinoline-3-carbonyl)-3-(dimethylamino)prop-2-enoate?
The InChIKey is KVPNZYACFMNSQN-FLIBITNWSA-N. The full InChI is InChI=1S/C17H15Cl2FN2O3/c1-4-25-17(24)11(8-22(2)3)15(23)10-5-9-6-13(20)12(18)7-14(9)21-16(10)19/h5-8H,4H2,1-3H3/b11-8-.
What are the key properties of ethyl (Z)-2-(2,7-dichloro-6-fluoroquinoline-3-carbonyl)-3-(dimethylamino)prop-2-enoate?
ethyl (Z)-2-(2,7-dichloro-6-fluoroquinoline-3-carbonyl)-3-(dimethylamino)prop-2-enoate has a molecular weight of 385.22 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-(2,7-dichloro-6-fluoroquinoline-3-carbonyl)-3-(dimethylamino)prop-2-enoate is sourced from PubChem (CID 14726626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).