(5-ethoxy-4-methoxy-2-nitrophenyl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone

C20H22N2O7S — CID 55874204

IUPAC(5-ethoxy-4-methoxy-2-nitrophenyl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESCCOc1cc(C(=O)N2CCCc3cc(S(C)(=O)=O)ccc32)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H22N2O7S/c1-4-29-19-11-15(17(22(24)25)12-18(19)28-2)20(23)21-9-5-6-13-10-14(30(3,26)27)7-8-16(13)21/h7-8,10-12H,4-6,9H2,1-3H3
InChIKeyUNKUTTLYDXWTSU-UHFFFAOYSA-N
MW434.47 g/mol
LogP3.00
Rot. Bonds6

About (5-ethoxy-4-methoxy-2-nitrophenyl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone

(5-ethoxy-4-methoxy-2-nitrophenyl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone (PubChem CID 55874204) has the molecular formula C20H22N2O7S and a molecular weight of 434.47 g/mol. Its IUPAC name is (5-ethoxy-4-methoxy-2-nitrophenyl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone.

Molecular Properties

Compound Name(5-ethoxy-4-methoxy-2-nitrophenyl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
PubChem CID55874204
Molecular FormulaC20H22N2O7S
Molecular Weight434.47 g/mol
Exact Mass434.11
IUPAC Name(5-ethoxy-4-methoxy-2-nitrophenyl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESCCOc1cc(C(=O)N2CCCc3cc(S(C)(=O)=O)ccc32)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H22N2O7S/c1-4-29-19-11-15(17(22(24)25)12-18(19)28-2)20(23)21-9-5-6-13-10-14(30(3,26)27)7-8-16(13)21/h7-8,10-12H,4-6,9H2,1-3H3
InChIKeyUNKUTTLYDXWTSU-UHFFFAOYSA-N
XLogP3.00
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-ethoxy-3-nitrophenyl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 55872658
1-(4,5-dimethoxy-2-nitrobenzoyl)-N,N-diethyl-2,3-dihydroindole-5-sulfonamide
CID 46636156
(4-ethoxy-3-methoxyphenyl)-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 55433921
5-ethoxy-4-methoxy-N-(3-methylsulfonylphenyl)-2-nitrobenzamide
CID 26975903
(4-ethoxy-5-methoxy-2-nitrophenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
CID 24541546
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone
CID 9489998
[4-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 39570910
(2,4-dimethoxyphenyl)-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]methanone
CID 55904696
[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 55746780
(6-bromo-3,4-dihydro-2H-quinolin-1-yl)-(4-ethoxy-3-methoxyphenyl)methanone
CID 55916686
1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-4-carboxamide
CID 32978677
ethyl 2,4-dimethyl-5-(6-methylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)-1H-pyrrole-3-carboxylate
CID 55661138

Frequently Asked Questions

What is the IUPAC name of (5-ethoxy-4-methoxy-2-nitrophenyl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone?
The IUPAC name of (5-ethoxy-4-methoxy-2-nitrophenyl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone (CID 55874204) is (5-ethoxy-4-methoxy-2-nitrophenyl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone.
What is the SMILES notation for (5-ethoxy-4-methoxy-2-nitrophenyl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone?
The canonical SMILES for (5-ethoxy-4-methoxy-2-nitrophenyl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone is CCOc1cc(C(=O)N2CCCc3cc(S(C)(=O)=O)ccc32)c([N+](=O)[O-])cc1OC.
What is the InChIKey of (5-ethoxy-4-methoxy-2-nitrophenyl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone?
The InChIKey is UNKUTTLYDXWTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O7S/c1-4-29-19-11-15(17(22(24)25)12-18(19)28-2)20(23)21-9-5-6-13-10-14(30(3,26)27)7-8-16(13)21/h7-8,10-12H,4-6,9H2,1-3H3.
What are the key properties of (5-ethoxy-4-methoxy-2-nitrophenyl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone?
(5-ethoxy-4-methoxy-2-nitrophenyl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone has a molecular weight of 434.47 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethoxy-4-methoxy-2-nitrophenyl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone is sourced from PubChem (CID 55874204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).