3-(3-chloropropyl)-1-[(4-methoxyphenyl)methyl]-6-nitro-3,4-dihydroquinolin-2-one

C20H21ClN2O4 — CID 59807146

IUPAC3-(3-chloropropyl)-1-[(4-methoxyphenyl)methyl]-6-nitro-3,4-dihydroquinolin-2-one
SMILESCOc1ccc(CN2C(=O)C(CCCCl)Cc3cc([N+](=O)[O-])ccc32)cc1
InChIInChI=1S/C20H21ClN2O4/c1-27-18-7-4-14(5-8-18)13-22-19-9-6-17(23(25)26)12-16(19)11-15(20(22)24)3-2-10-21/h4-9,12,15H,2-3,10-11,13H2,1H3
InChIKeyWFQOBKVXIGEIOU-UHFFFAOYSA-N
MW388.85 g/mol
LogP4.33
Rot. Bonds7

About 3-(3-chloropropyl)-1-[(4-methoxyphenyl)methyl]-6-nitro-3,4-dihydroquinolin-2-one

3-(3-chloropropyl)-1-[(4-methoxyphenyl)methyl]-6-nitro-3,4-dihydroquinolin-2-one (PubChem CID 59807146) has the molecular formula C20H21ClN2O4 and a molecular weight of 388.85 g/mol. Its IUPAC name is 3-(3-chloropropyl)-1-[(4-methoxyphenyl)methyl]-6-nitro-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name3-(3-chloropropyl)-1-[(4-methoxyphenyl)methyl]-6-nitro-3,4-dihydroquinolin-2-one
PubChem CID59807146
Molecular FormulaC20H21ClN2O4
Molecular Weight388.85 g/mol
Exact Mass388.12
IUPAC Name3-(3-chloropropyl)-1-[(4-methoxyphenyl)methyl]-6-nitro-3,4-dihydroquinolin-2-one
SMILESCOc1ccc(CN2C(=O)C(CCCCl)Cc3cc([N+](=O)[O-])ccc32)cc1
InChIInChI=1S/C20H21ClN2O4/c1-27-18-7-4-14(5-8-18)13-22-19-9-6-17(23(25)26)12-16(19)11-15(20(22)24)3-2-10-21/h4-9,12,15H,2-3,10-11,13H2,1H3
InChIKeyWFQOBKVXIGEIOU-UHFFFAOYSA-N
XLogP4.33
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 3-(3-chloropropyl)-1-[(4-methoxyphenyl)methyl]-6-nitro-3,4-dihydroquinolin-2-one?
The IUPAC name of 3-(3-chloropropyl)-1-[(4-methoxyphenyl)methyl]-6-nitro-3,4-dihydroquinolin-2-one (CID 59807146) is 3-(3-chloropropyl)-1-[(4-methoxyphenyl)methyl]-6-nitro-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 3-(3-chloropropyl)-1-[(4-methoxyphenyl)methyl]-6-nitro-3,4-dihydroquinolin-2-one?
The canonical SMILES for 3-(3-chloropropyl)-1-[(4-methoxyphenyl)methyl]-6-nitro-3,4-dihydroquinolin-2-one is COc1ccc(CN2C(=O)C(CCCCl)Cc3cc([N+](=O)[O-])ccc32)cc1.
What is the InChIKey of 3-(3-chloropropyl)-1-[(4-methoxyphenyl)methyl]-6-nitro-3,4-dihydroquinolin-2-one?
The InChIKey is WFQOBKVXIGEIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4/c1-27-18-7-4-14(5-8-18)13-22-19-9-6-17(23(25)26)12-16(19)11-15(20(22)24)3-2-10-21/h4-9,12,15H,2-3,10-11,13H2,1H3.
What are the key properties of 3-(3-chloropropyl)-1-[(4-methoxyphenyl)methyl]-6-nitro-3,4-dihydroquinolin-2-one?
3-(3-chloropropyl)-1-[(4-methoxyphenyl)methyl]-6-nitro-3,4-dihydroquinolin-2-one has a molecular weight of 388.85 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloropropyl)-1-[(4-methoxyphenyl)methyl]-6-nitro-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 59807146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).