[2-(4-chloro-3-nitrophenyl)-4-hydroxy-3,3-dimethyl-2,4-dihydro-1H-quinolin-6-yl] acetate

C19H19ClN2O5 — CID 174670277

IUPAC[2-(4-chloro-3-nitrophenyl)-4-hydroxy-3,3-dimethyl-2,4-dihydro-1H-quinolin-6-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)C(O)C(C)(C)C(c1ccc(Cl)c([N+](=O)[O-])c1)N2
InChIInChI=1S/C19H19ClN2O5/c1-10(23)27-12-5-7-15-13(9-12)18(24)19(2,3)17(21-15)11-4-6-14(20)16(8-11)22(25)26/h4-9,17-18,21,24H,1-3H3
InChIKeyYCBMEKWQEQKOTN-UHFFFAOYSA-N
MW390.82 g/mol
LogP4.40
Rot. Bonds3

About [2-(4-chloro-3-nitrophenyl)-4-hydroxy-3,3-dimethyl-2,4-dihydro-1H-quinolin-6-yl] acetate

[2-(4-chloro-3-nitrophenyl)-4-hydroxy-3,3-dimethyl-2,4-dihydro-1H-quinolin-6-yl] acetate (PubChem CID 174670277) has the molecular formula C19H19ClN2O5 and a molecular weight of 390.82 g/mol. Its IUPAC name is [2-(4-chloro-3-nitrophenyl)-4-hydroxy-3,3-dimethyl-2,4-dihydro-1H-quinolin-6-yl] acetate.

Molecular Properties

Compound Name[2-(4-chloro-3-nitrophenyl)-4-hydroxy-3,3-dimethyl-2,4-dihydro-1H-quinolin-6-yl] acetate
PubChem CID174670277
Molecular FormulaC19H19ClN2O5
Molecular Weight390.82 g/mol
Exact Mass390.10
IUPAC Name[2-(4-chloro-3-nitrophenyl)-4-hydroxy-3,3-dimethyl-2,4-dihydro-1H-quinolin-6-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)C(O)C(C)(C)C(c1ccc(Cl)c([N+](=O)[O-])c1)N2
InChIInChI=1S/C19H19ClN2O5/c1-10(23)27-12-5-7-15-13(9-12)18(24)19(2,3)17(21-15)11-4-6-14(20)16(8-11)22(25)26/h4-9,17-18,21,24H,1-3H3
InChIKeyYCBMEKWQEQKOTN-UHFFFAOYSA-N
XLogP4.40
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.82
LogP ≤ 54.40
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

6-methoxy-3,3-dimethyl-2-(4-nitrophenyl)-2,4-dihydro-1H-quinolin-4-ol
CID 101435358
methyl 2-(4-fluoro-3-nitrophenyl)-4-hydroxy-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate
CID 67442290
4-(4-chloro-3-nitrophenyl)-8-phenoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17240134
[4-(4-acetyloxy-2-nitrophenoxy)phenyl] acetate
CID 141129128
(4-chloro-3-nitrophenyl) carbamate
CID 175197742
[(2S,4S)-2-(4-fluorophenyl)-6-methoxy-3,3-dimethyl-2,4-dihydro-1H-quinolin-4-yl] acetate
CID 787374
1-[(4R)-4-(4-chloro-3-nitrophenyl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 8652566
[4-(1,3-dithiolan-2-yl)phenyl] 4-chloro-3-nitrobenzoate
CID 7581317
2-(4-chloro-3-nitrophenyl)cyclopropane-1-carboxylic acid
CID 82228548
methyl (4S)-4-(4-chloro-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 885703
methyl (4S)-4-(4-chloro-3-nitrophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652456
(3aR,4R,9bR)-4-(4-chloro-3-nitrophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29123398

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-3-nitrophenyl)-4-hydroxy-3,3-dimethyl-2,4-dihydro-1H-quinolin-6-yl] acetate?
The IUPAC name of [2-(4-chloro-3-nitrophenyl)-4-hydroxy-3,3-dimethyl-2,4-dihydro-1H-quinolin-6-yl] acetate (CID 174670277) is [2-(4-chloro-3-nitrophenyl)-4-hydroxy-3,3-dimethyl-2,4-dihydro-1H-quinolin-6-yl] acetate.
What is the SMILES notation for [2-(4-chloro-3-nitrophenyl)-4-hydroxy-3,3-dimethyl-2,4-dihydro-1H-quinolin-6-yl] acetate?
The canonical SMILES for [2-(4-chloro-3-nitrophenyl)-4-hydroxy-3,3-dimethyl-2,4-dihydro-1H-quinolin-6-yl] acetate is CC(=O)Oc1ccc2c(c1)C(O)C(C)(C)C(c1ccc(Cl)c([N+](=O)[O-])c1)N2.
What is the InChIKey of [2-(4-chloro-3-nitrophenyl)-4-hydroxy-3,3-dimethyl-2,4-dihydro-1H-quinolin-6-yl] acetate?
The InChIKey is YCBMEKWQEQKOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O5/c1-10(23)27-12-5-7-15-13(9-12)18(24)19(2,3)17(21-15)11-4-6-14(20)16(8-11)22(25)26/h4-9,17-18,21,24H,1-3H3.
What are the key properties of [2-(4-chloro-3-nitrophenyl)-4-hydroxy-3,3-dimethyl-2,4-dihydro-1H-quinolin-6-yl] acetate?
[2-(4-chloro-3-nitrophenyl)-4-hydroxy-3,3-dimethyl-2,4-dihydro-1H-quinolin-6-yl] acetate has a molecular weight of 390.82 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-3-nitrophenyl)-4-hydroxy-3,3-dimethyl-2,4-dihydro-1H-quinolin-6-yl] acetate is sourced from PubChem (CID 174670277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).