(3S)-1-benzoyl-2'-[4-(3-hydroxypropoxy)phenyl]spiro[4H-quinoline-3,4'-5H-1,3-oxazole]-2-one

C27H24N2O5 — CID 23807427

IUPAC(3S)-1-benzoyl-2'-[4-(3-hydroxypropoxy)phenyl]spiro[4H-quinoline-3,4'-5H-1,3-oxazole]-2-one
SMILESO=C(c1ccccc1)N1C(=O)[C@@]2(COC(c3ccc(OCCCO)cc3)=N2)Cc2ccccc21
InChIInChI=1S/C27H24N2O5/c30-15-6-16-33-22-13-11-19(12-14-22)24-28-27(18-34-24)17-21-9-4-5-10-23(21)29(26(27)32)25(31)20-7-2-1-3-8-20/h1-5,7-14,30H,6,15-18H2/t27-/m0/s1
InChIKeyWOEDFRJPDZSDDC-MHZLTWQESA-N
MW456.50 g/mol
LogP3.39
Rot. Bonds6

About (3S)-1-benzoyl-2'-[4-(3-hydroxypropoxy)phenyl]spiro[4H-quinoline-3,4'-5H-1,3-oxazole]-2-one

(3S)-1-benzoyl-2'-[4-(3-hydroxypropoxy)phenyl]spiro[4H-quinoline-3,4'-5H-1,3-oxazole]-2-one (PubChem CID 23807427) has the molecular formula C27H24N2O5 and a molecular weight of 456.50 g/mol. Its IUPAC name is (3S)-1-benzoyl-2'-[4-(3-hydroxypropoxy)phenyl]spiro[4H-quinoline-3,4'-5H-1,3-oxazole]-2-one.

Molecular Properties

Compound Name(3S)-1-benzoyl-2'-[4-(3-hydroxypropoxy)phenyl]spiro[4H-quinoline-3,4'-5H-1,3-oxazole]-2-one
PubChem CID23807427
Molecular FormulaC27H24N2O5
Molecular Weight456.50 g/mol
Exact Mass456.17
IUPAC Name(3S)-1-benzoyl-2'-[4-(3-hydroxypropoxy)phenyl]spiro[4H-quinoline-3,4'-5H-1,3-oxazole]-2-one
SMILESO=C(c1ccccc1)N1C(=O)[C@@]2(COC(c3ccc(OCCCO)cc3)=N2)Cc2ccccc21
InChIInChI=1S/C27H24N2O5/c30-15-6-16-33-22-13-11-19(12-14-22)24-28-27(18-34-24)17-21-9-4-5-10-23(21)29(26(27)32)25(31)20-7-2-1-3-8-20/h1-5,7-14,30H,6,15-18H2/t27-/m0/s1
InChIKeyWOEDFRJPDZSDDC-MHZLTWQESA-N
XLogP3.39
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4S)-2-benzoyl-2'-[4-(3-hydroxypropoxy)phenyl]spiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one
CID 23836105
(3R,5'R)-1-benzoyl-2'-[4-(3-hydroxypropoxy)phenyl]-5'-phenylspiro[4H-quinoline-3,4'-5H-1,3-oxazole]-2-one
CID 23863755
(4R,5'R)-2-benzoyl-2'-[4-(3-hydroxypropoxy)phenyl]-5'-phenylspiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one
CID 24868692
(3R,5'R)-1-acetyl-2'-[4-(3-hydroxypropoxy)phenyl]-5'-(3-methoxyphenyl)spiro[4H-quinoline-3,4'-5H-1,3-oxazole]-2-one
CID 23976212
(3R,5'R)-2'-[4-(3-hydroxypropoxy)phenyl]-5'-methyl-1-propylspiro[4H-quinoline-3,4'-5H-1,3-oxazole]-2-one
CID 23749361
methyl (4R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxylate
CID 24868566
(4R,5'R)-2'-[4-(3-hydroxypropoxy)phenyl]-2,5'-dimethylspiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one
CID 23948129
(3aR,10bR)-3a-[2-(benzenesulfonyl)ethyl]-5-benzoyl-2-[4-(3-hydroxypropoxy)phenyl]-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-4-one
CID 24868670
(4S,5'S)-2-acetyl-2'-[4-(3-hydroxypropoxy)phenyl]-5'-methylspiro[1,5-dihydro-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one
CID 23748501
(4S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-phenyl-5H-1,3-oxazole-4-carbohydrazide
CID 23777853
(4S,5'S)-2'-[4-(3-hydroxypropoxy)phenyl]-5'-phenylspiro[2,5-dihydro-1H-2-benzazepine-4,4'-5H-1,3-oxazole]-3-one
CID 23864396
(4S)-N'-benzyl-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
CID 23835575

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzoyl-2'-[4-(3-hydroxypropoxy)phenyl]spiro[4H-quinoline-3,4'-5H-1,3-oxazole]-2-one?
The IUPAC name of (3S)-1-benzoyl-2'-[4-(3-hydroxypropoxy)phenyl]spiro[4H-quinoline-3,4'-5H-1,3-oxazole]-2-one (CID 23807427) is (3S)-1-benzoyl-2'-[4-(3-hydroxypropoxy)phenyl]spiro[4H-quinoline-3,4'-5H-1,3-oxazole]-2-one.
What is the SMILES notation for (3S)-1-benzoyl-2'-[4-(3-hydroxypropoxy)phenyl]spiro[4H-quinoline-3,4'-5H-1,3-oxazole]-2-one?
The canonical SMILES for (3S)-1-benzoyl-2'-[4-(3-hydroxypropoxy)phenyl]spiro[4H-quinoline-3,4'-5H-1,3-oxazole]-2-one is O=C(c1ccccc1)N1C(=O)[C@@]2(COC(c3ccc(OCCCO)cc3)=N2)Cc2ccccc21.
What is the InChIKey of (3S)-1-benzoyl-2'-[4-(3-hydroxypropoxy)phenyl]spiro[4H-quinoline-3,4'-5H-1,3-oxazole]-2-one?
The InChIKey is WOEDFRJPDZSDDC-MHZLTWQESA-N. The full InChI is InChI=1S/C27H24N2O5/c30-15-6-16-33-22-13-11-19(12-14-22)24-28-27(18-34-24)17-21-9-4-5-10-23(21)29(26(27)32)25(31)20-7-2-1-3-8-20/h1-5,7-14,30H,6,15-18H2/t27-/m0/s1.
What are the key properties of (3S)-1-benzoyl-2'-[4-(3-hydroxypropoxy)phenyl]spiro[4H-quinoline-3,4'-5H-1,3-oxazole]-2-one?
(3S)-1-benzoyl-2'-[4-(3-hydroxypropoxy)phenyl]spiro[4H-quinoline-3,4'-5H-1,3-oxazole]-2-one has a molecular weight of 456.50 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzoyl-2'-[4-(3-hydroxypropoxy)phenyl]spiro[4H-quinoline-3,4'-5H-1,3-oxazole]-2-one is sourced from PubChem (CID 23807427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).