1-[6-[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one

C23H22Cl2N2O3 — CID 154856763

IUPAC1-[6-[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCc2cc(C(=O)N3CCOC(c4ccc(Cl)c(Cl)c4)C3)ccc21
InChIInChI=1S/C23H22Cl2N2O3/c1-2-22(28)27-9-3-4-15-12-17(6-8-20(15)27)23(29)26-10-11-30-21(14-26)16-5-7-18(24)19(25)13-16/h2,5-8,12-13,21H,1,3-4,9-11,14H2
InChIKeyPNQVJAGUBZEQME-UHFFFAOYSA-N
MW445.35 g/mol
LogP4.67
Rot. Bonds3

About 1-[6-[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one

1-[6-[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one (PubChem CID 154856763) has the molecular formula C23H22Cl2N2O3 and a molecular weight of 445.35 g/mol. Its IUPAC name is 1-[6-[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[6-[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one
PubChem CID154856763
Molecular FormulaC23H22Cl2N2O3
Molecular Weight445.35 g/mol
Exact Mass444.10
IUPAC Name1-[6-[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCc2cc(C(=O)N3CCOC(c4ccc(Cl)c(Cl)c4)C3)ccc21
InChIInChI=1S/C23H22Cl2N2O3/c1-2-22(28)27-9-3-4-15-12-17(6-8-20(15)27)23(29)26-10-11-30-21(14-26)16-5-7-18(24)19(25)13-16/h2,5-8,12-13,21H,1,3-4,9-11,14H2
InChIKeyPNQVJAGUBZEQME-UHFFFAOYSA-N
XLogP4.67
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.35
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[6-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one
CID 166413208
[2-(4-chlorophenyl)morpholin-4-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 60552657
[(2S)-2-(3,4-dichlorophenyl)morpholin-4-yl]-(2-methylpyrimidin-5-yl)methanone
CID 95228845
methyl (3S)-1-(1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carbonyl)piperidine-3-carboxylate
CID 166413264
(2-amino-1,3-benzothiazol-5-yl)-[2-(3,4-dichlorophenyl)morpholin-4-yl]methanone
CID 155501481
[(2S)-2-(3,4-dichlorophenyl)morpholin-4-yl]-quinolin-7-ylmethanone
CID 95188416
[2-(3,4-dichlorophenyl)morpholin-4-yl]-(furan-2-yl)methanone
CID 110364303
(3-amino-1H-pyrazol-5-yl)-[(2S)-2-(3,4-dichlorophenyl)morpholin-4-yl]methanone
CID 95556637
[2-(3,4-dichlorophenyl)morpholin-4-yl]-(1-ethylpyrazol-4-yl)methanone
CID 56755726
[2-(3,4-dichlorophenyl)morpholin-4-yl]-(4-pyrazolidin-3-ylphenyl)methanone
CID 134080021
[(2S)-2-(3,4-dichlorophenyl)morpholin-4-yl]-(1H-pyrrol-2-yl)methanone
CID 95174642
2,3-dihydro-1H-inden-5-yl-[(2R)-2-(2-methyl-4-pyridinyl)morpholin-4-yl]methanone
CID 125019087

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[6-[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one (CID 154856763) is 1-[6-[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[6-[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[6-[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCc2cc(C(=O)N3CCOC(c4ccc(Cl)c(Cl)c4)C3)ccc21.
What is the InChIKey of 1-[6-[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one?
The InChIKey is PNQVJAGUBZEQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N2O3/c1-2-22(28)27-9-3-4-15-12-17(6-8-20(15)27)23(29)26-10-11-30-21(14-26)16-5-7-18(24)19(25)13-16/h2,5-8,12-13,21H,1,3-4,9-11,14H2.
What are the key properties of 1-[6-[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one?
1-[6-[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one has a molecular weight of 445.35 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 154856763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).