methyl 2-(4-fluoro-3-nitrophenyl)-4-hydroxy-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate

C19H19FN2O5 — CID 67442290

IUPACmethyl 2-(4-fluoro-3-nitrophenyl)-4-hydroxy-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(O)C(C)(C)C(c1ccc(F)c([N+](=O)[O-])c1)N2
InChIInChI=1S/C19H19FN2O5/c1-19(2)16(10-4-6-13(20)15(9-10)22(25)26)21-14-7-5-11(18(24)27-3)8-12(14)17(19)23/h4-9,16-17,21,23H,1-3H3
InChIKeyDMGZQCHHNXVNSO-UHFFFAOYSA-N
MW374.37 g/mol
LogP3.75
Rot. Bonds3

About methyl 2-(4-fluoro-3-nitrophenyl)-4-hydroxy-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate

methyl 2-(4-fluoro-3-nitrophenyl)-4-hydroxy-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate (PubChem CID 67442290) has the molecular formula C19H19FN2O5 and a molecular weight of 374.37 g/mol. Its IUPAC name is methyl 2-(4-fluoro-3-nitrophenyl)-4-hydroxy-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-fluoro-3-nitrophenyl)-4-hydroxy-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate
PubChem CID67442290
Molecular FormulaC19H19FN2O5
Molecular Weight374.37 g/mol
Exact Mass374.13
IUPAC Namemethyl 2-(4-fluoro-3-nitrophenyl)-4-hydroxy-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(O)C(C)(C)C(c1ccc(F)c([N+](=O)[O-])c1)N2
InChIInChI=1S/C19H19FN2O5/c1-19(2)16(10-4-6-13(20)15(9-10)22(25)26)21-14-7-5-11(18(24)27-3)8-12(14)17(19)23/h4-9,16-17,21,23H,1-3H3
InChIKeyDMGZQCHHNXVNSO-UHFFFAOYSA-N
XLogP3.75
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

methyl 4-fluoro-3-nitrobenzoate
CID 5219721
[2-(4-chloro-3-nitrophenyl)-4-hydroxy-3,3-dimethyl-2,4-dihydro-1H-quinolin-6-yl] acetate
CID 174670277
6-methoxy-3,3-dimethyl-2-(4-nitrophenyl)-2,4-dihydro-1H-quinolin-4-ol
CID 101435358
2-(4-fluoro-3-nitrophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline
CID 141309201
3-O-methyl 5-O-propyl 4-(4-fluoro-3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70130404
methyl 4-fluoro-3-[(4-nitroanilino)methyl]benzoate
CID 133449743
(4S)-4-(4-fluoro-3-nitrophenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171186807
methyl 1-chloro-4-(4-fluorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-carboxylate
CID 3122743
N-(2,2-dimethoxyethyl)-4-fluoro-3-nitrobenzamide
CID 61249664
N-(cyclopropylmethyl)-4-fluoro-3-nitrobenzamide
CID 43244057
cyclohexyl 4-fluoro-3-nitrobenzoate
CID 60659804
cycloheptyl 4-fluoro-3-nitrobenzoate
CID 60659718

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-fluoro-3-nitrophenyl)-4-hydroxy-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate?
The IUPAC name of methyl 2-(4-fluoro-3-nitrophenyl)-4-hydroxy-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate (CID 67442290) is methyl 2-(4-fluoro-3-nitrophenyl)-4-hydroxy-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate.
What is the SMILES notation for methyl 2-(4-fluoro-3-nitrophenyl)-4-hydroxy-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate?
The canonical SMILES for methyl 2-(4-fluoro-3-nitrophenyl)-4-hydroxy-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate is COC(=O)c1ccc2c(c1)C(O)C(C)(C)C(c1ccc(F)c([N+](=O)[O-])c1)N2.
What is the InChIKey of methyl 2-(4-fluoro-3-nitrophenyl)-4-hydroxy-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate?
The InChIKey is DMGZQCHHNXVNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O5/c1-19(2)16(10-4-6-13(20)15(9-10)22(25)26)21-14-7-5-11(18(24)27-3)8-12(14)17(19)23/h4-9,16-17,21,23H,1-3H3.
What are the key properties of methyl 2-(4-fluoro-3-nitrophenyl)-4-hydroxy-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate?
methyl 2-(4-fluoro-3-nitrophenyl)-4-hydroxy-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate has a molecular weight of 374.37 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-fluoro-3-nitrophenyl)-4-hydroxy-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate is sourced from PubChem (CID 67442290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).