(4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-chloro-3-nitrophenyl)methanone

C23H20ClN3O3 — CID 3117899

IUPAC(4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-chloro-3-nitrophenyl)methanone
SMILESCC1CC(Nc2ccccc2)c2ccccc2N1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C23H20ClN3O3/c1-15-13-20(25-17-7-3-2-4-8-17)18-9-5-6-10-21(18)26(15)23(28)16-11-12-19(24)22(14-16)27(29)30/h2-12,14-15,20,25H,13H2,1H3
InChIKeyHUIHOZOTCUVPAF-UHFFFAOYSA-N
MW421.88 g/mol
LogP5.84
Rot. Bonds4

About (4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-chloro-3-nitrophenyl)methanone

(4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-chloro-3-nitrophenyl)methanone (PubChem CID 3117899) has the molecular formula C23H20ClN3O3 and a molecular weight of 421.88 g/mol. Its IUPAC name is (4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-chloro-3-nitrophenyl)methanone.

Molecular Properties

Compound Name(4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-chloro-3-nitrophenyl)methanone
PubChem CID3117899
Molecular FormulaC23H20ClN3O3
Molecular Weight421.88 g/mol
Exact Mass421.12
IUPAC Name(4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-chloro-3-nitrophenyl)methanone
SMILESCC1CC(Nc2ccccc2)c2ccccc2N1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C23H20ClN3O3/c1-15-13-20(25-17-7-3-2-4-8-17)18-9-5-6-10-21(18)26(15)23(28)16-11-12-19(24)22(14-16)27(29)30/h2-12,14-15,20,25H,13H2,1H3
InChIKeyHUIHOZOTCUVPAF-UHFFFAOYSA-N
XLogP5.84
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.88
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-chloro-3-nitrophenyl)methanone?
The IUPAC name of (4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-chloro-3-nitrophenyl)methanone (CID 3117899) is (4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-chloro-3-nitrophenyl)methanone.
What is the SMILES notation for (4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-chloro-3-nitrophenyl)methanone?
The canonical SMILES for (4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-chloro-3-nitrophenyl)methanone is CC1CC(Nc2ccccc2)c2ccccc2N1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-chloro-3-nitrophenyl)methanone?
The InChIKey is HUIHOZOTCUVPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O3/c1-15-13-20(25-17-7-3-2-4-8-17)18-9-5-6-10-21(18)26(15)23(28)16-11-12-19(24)22(14-16)27(29)30/h2-12,14-15,20,25H,13H2,1H3.
What are the key properties of (4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-chloro-3-nitrophenyl)methanone?
(4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-chloro-3-nitrophenyl)methanone has a molecular weight of 421.88 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-chloro-3-nitrophenyl)methanone is sourced from PubChem (CID 3117899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).