benzyl 2-(3-hydroxypropyl)-4-oxo-2,3-dihydroquinoline-1-carboxylate;benzyl 4-oxo-2-prop-2-enyl-2,3-dihydroquinoline-1-carboxylate

C40H40N2O7 — CID 158314464

IUPACbenzyl 2-(3-hydroxypropyl)-4-oxo-2,3-dihydroquinoline-1-carboxylate;benzyl 4-oxo-2-prop-2-enyl-2,3-dihydroquinoline-1-carboxylate
SMILESC=CCC1CC(=O)c2ccccc2N1C(=O)OCc1ccccc1.O=C1CC(CCCO)N(C(=O)OCc2ccccc2)c2ccccc21
InChIInChI=1S/C20H21NO4.C20H19NO3/c22-12-6-9-16-13-19(23)17-10-4-5-11-18(17)21(16)20(24)25-14-15-7-2-1-3-8-15;1-2-8-16-13-19(22)17-11-6-7-12-18(17)21(16)20(23)24-14-15-9-4-3-5-10-15/h1-5,7-8,10-11,16,22H,6,9,12-14H2;2-7,9-12,16H,1,8,13-14H2
InChIKeyGOBZTNDIIJSPHJ-UHFFFAOYSA-N
MW660.77 g/mol
LogP7.92
Rot. Bonds9

About benzyl 2-(3-hydroxypropyl)-4-oxo-2,3-dihydroquinoline-1-carboxylate;benzyl 4-oxo-2-prop-2-enyl-2,3-dihydroquinoline-1-carboxylate

benzyl 2-(3-hydroxypropyl)-4-oxo-2,3-dihydroquinoline-1-carboxylate;benzyl 4-oxo-2-prop-2-enyl-2,3-dihydroquinoline-1-carboxylate (PubChem CID 158314464) has the molecular formula C40H40N2O7 and a molecular weight of 660.77 g/mol. Its IUPAC name is benzyl 2-(3-hydroxypropyl)-4-oxo-2,3-dihydroquinoline-1-carboxylate;benzyl 4-oxo-2-prop-2-enyl-2,3-dihydroquinoline-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(3-hydroxypropyl)-4-oxo-2,3-dihydroquinoline-1-carboxylate;benzyl 4-oxo-2-prop-2-enyl-2,3-dihydroquinoline-1-carboxylate
PubChem CID158314464
Molecular FormulaC40H40N2O7
Molecular Weight660.77 g/mol
Exact Mass660.28
IUPAC Namebenzyl 2-(3-hydroxypropyl)-4-oxo-2,3-dihydroquinoline-1-carboxylate;benzyl 4-oxo-2-prop-2-enyl-2,3-dihydroquinoline-1-carboxylate
SMILESC=CCC1CC(=O)c2ccccc2N1C(=O)OCc1ccccc1.O=C1CC(CCCO)N(C(=O)OCc2ccccc2)c2ccccc21
InChIInChI=1S/C20H21NO4.C20H19NO3/c22-12-6-9-16-13-19(23)17-10-4-5-11-18(17)21(16)20(24)25-14-15-7-2-1-3-8-15;1-2-8-16-13-19(22)17-11-6-7-12-18(17)21(16)20(23)24-14-15-9-4-3-5-10-15/h1-5,7-8,10-11,16,22H,6,9,12-14H2;2-7,9-12,16H,1,8,13-14H2
InChIKeyGOBZTNDIIJSPHJ-UHFFFAOYSA-N
XLogP7.92
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.77
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze benzyl 2-(3-hydroxypropyl)-4-oxo-2,3-dihydroquinoline-1-carboxylate;benzyl 4-oxo-2-prop-2-enyl-2,3-dihydroquinoline-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

benzyl 4-oxo-2-(2-oxoethyl)-2,3-dihydroquinoline-1-carboxylate;benzyl 4-oxo-2-prop-2-enyl-2,3-dihydroquinoline-1-carboxylate
CID 157411094
benzyl (2R,6S)-2-ethenyl-6-prop-2-enylpiperidine-1-carboxylate
CID 11161942
benzyl 2-(3-chloropropyl)-6-methyl-4-oxo-2,3-dihydropyridine-1-carboxylate
CID 11034607
benzyl 2-oxo-4-phenylazetidine-1-carboxylate
CID 11323488
1-O-benzyl 2-O-methyl (2S,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 25192365
benzyl carbamate;pent-4-en-1-ol
CID 155699875
benzyl 4-(3-hydroxypropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 67079773
benzyl (3S,4R)-3-ethenyl-4-hydroxypyrrolidine-1-carboxylate
CID 58473027
4-oxo-1-phenylmethoxycarbonylazetidine-2-carboxylic acid
CID 71382493
benzyl 2-[amino(hydroxy)methyl]-2,3-dihydroindole-1-carboxylate
CID 19795229
benzyl (2S)-3-oxo-2-prop-2-enylpiperidine-1-carboxylate
CID 102370680
benzyl (2R)-6-chloro-2-(4-methoxyphenyl)-4-oxo-2,3-dihydroquinoline-1-carboxylate
CID 34177913

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(3-hydroxypropyl)-4-oxo-2,3-dihydroquinoline-1-carboxylate;benzyl 4-oxo-2-prop-2-enyl-2,3-dihydroquinoline-1-carboxylate?
The IUPAC name of benzyl 2-(3-hydroxypropyl)-4-oxo-2,3-dihydroquinoline-1-carboxylate;benzyl 4-oxo-2-prop-2-enyl-2,3-dihydroquinoline-1-carboxylate (CID 158314464) is benzyl 2-(3-hydroxypropyl)-4-oxo-2,3-dihydroquinoline-1-carboxylate;benzyl 4-oxo-2-prop-2-enyl-2,3-dihydroquinoline-1-carboxylate.
What is the SMILES notation for benzyl 2-(3-hydroxypropyl)-4-oxo-2,3-dihydroquinoline-1-carboxylate;benzyl 4-oxo-2-prop-2-enyl-2,3-dihydroquinoline-1-carboxylate?
The canonical SMILES for benzyl 2-(3-hydroxypropyl)-4-oxo-2,3-dihydroquinoline-1-carboxylate;benzyl 4-oxo-2-prop-2-enyl-2,3-dihydroquinoline-1-carboxylate is C=CCC1CC(=O)c2ccccc2N1C(=O)OCc1ccccc1.O=C1CC(CCCO)N(C(=O)OCc2ccccc2)c2ccccc21.
What is the InChIKey of benzyl 2-(3-hydroxypropyl)-4-oxo-2,3-dihydroquinoline-1-carboxylate;benzyl 4-oxo-2-prop-2-enyl-2,3-dihydroquinoline-1-carboxylate?
The InChIKey is GOBZTNDIIJSPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4.C20H19NO3/c22-12-6-9-16-13-19(23)17-10-4-5-11-18(17)21(16)20(24)25-14-15-7-2-1-3-8-15;1-2-8-16-13-19(22)17-11-6-7-12-18(17)21(16)20(23)24-14-15-9-4-3-5-10-15/h1-5,7-8,10-11,16,22H,6,9,12-14H2;2-7,9-12,16H,1,8,13-14H2.
What are the key properties of benzyl 2-(3-hydroxypropyl)-4-oxo-2,3-dihydroquinoline-1-carboxylate;benzyl 4-oxo-2-prop-2-enyl-2,3-dihydroquinoline-1-carboxylate?
benzyl 2-(3-hydroxypropyl)-4-oxo-2,3-dihydroquinoline-1-carboxylate;benzyl 4-oxo-2-prop-2-enyl-2,3-dihydroquinoline-1-carboxylate has a molecular weight of 660.77 g/mol, XLogP of 7.92, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(3-hydroxypropyl)-4-oxo-2,3-dihydroquinoline-1-carboxylate;benzyl 4-oxo-2-prop-2-enyl-2,3-dihydroquinoline-1-carboxylate is sourced from PubChem (CID 158314464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).