(E)-2-cyano-N-(2-ethylphenyl)-3-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide

C27H32FN3O — CID 50863658

IUPAC(E)-2-cyano-N-(2-ethylphenyl)-3-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
SMILESCCCN1c2cc(F)c(/C=C(\C#N)C(=O)Nc3ccccc3CC)cc2C(C)CC1(C)C
InChIInChI=1S/C27H32FN3O/c1-6-12-31-25-15-23(28)20(14-22(25)18(3)16-27(31,4)5)13-21(17-29)26(32)30-24-11-9-8-10-19(24)7-2/h8-11,13-15,18H,6-7,12,16H2,1-5H3,(H,30,32)/b21-13+
InChIKeyJEDVDNFLQMOUJD-FYJGNVAPSA-N
MW433.57 g/mol
LogP6.44
Rot. Bonds6

About (E)-2-cyano-N-(2-ethylphenyl)-3-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide

(E)-2-cyano-N-(2-ethylphenyl)-3-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide (PubChem CID 50863658) has the molecular formula C27H32FN3O and a molecular weight of 433.57 g/mol. Its IUPAC name is (E)-2-cyano-N-(2-ethylphenyl)-3-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(2-ethylphenyl)-3-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
PubChem CID50863658
Molecular FormulaC27H32FN3O
Molecular Weight433.57 g/mol
Exact Mass433.25
IUPAC Name(E)-2-cyano-N-(2-ethylphenyl)-3-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
SMILESCCCN1c2cc(F)c(/C=C(\C#N)C(=O)Nc3ccccc3CC)cc2C(C)CC1(C)C
InChIInChI=1S/C27H32FN3O/c1-6-12-31-25-15-23(28)20(14-22(25)18(3)16-27(31,4)5)13-21(17-29)26(32)30-24-11-9-8-10-19(24)7-2/h8-11,13-15,18H,6-7,12,16H2,1-5H3,(H,30,32)/b21-13+
InChIKeyJEDVDNFLQMOUJD-FYJGNVAPSA-N
XLogP6.44
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.57
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-N-(2-ethylphenyl)-3-(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
CID 50863757
(E)-2-cyano-N-(2,4-dichlorophenyl)-3-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
CID 50863635
(Z)-2-cyano-N-(2-ethylphenyl)-3-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
CID 132664902
(E)-N-(3-bromophenyl)-2-cyano-3-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
CID 50863616
(E)-2-cyano-3-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)-N-(2-methylphenyl)prop-2-enamide
CID 50860859
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]prop-2-enamide
CID 124649410
7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinoline-6-carbaldehyde
CID 50863540
(Z)-N-(2-chlorophenyl)-2-cyano-3-[(4R)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]prop-2-enamide
CID 99886046
(E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
CID 50861789
(E)-3-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 50861230
(Z)-2-cyano-N-(4-ethylphenyl)-3-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
CID 132661574
(E)-2-cyano-3-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)-N-phenylprop-2-enamide
CID 50869443

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(2-ethylphenyl)-3-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(2-ethylphenyl)-3-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide (CID 50863658) is (E)-2-cyano-N-(2-ethylphenyl)-3-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(2-ethylphenyl)-3-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(2-ethylphenyl)-3-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide is CCCN1c2cc(F)c(/C=C(\C#N)C(=O)Nc3ccccc3CC)cc2C(C)CC1(C)C.
What is the InChIKey of (E)-2-cyano-N-(2-ethylphenyl)-3-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide?
The InChIKey is JEDVDNFLQMOUJD-FYJGNVAPSA-N. The full InChI is InChI=1S/C27H32FN3O/c1-6-12-31-25-15-23(28)20(14-22(25)18(3)16-27(31,4)5)13-21(17-29)26(32)30-24-11-9-8-10-19(24)7-2/h8-11,13-15,18H,6-7,12,16H2,1-5H3,(H,30,32)/b21-13+.
What are the key properties of (E)-2-cyano-N-(2-ethylphenyl)-3-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide?
(E)-2-cyano-N-(2-ethylphenyl)-3-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide has a molecular weight of 433.57 g/mol, XLogP of 6.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(2-ethylphenyl)-3-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide is sourced from PubChem (CID 50863658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).