4-hydroxy-5,5-bis(3-phenylquinolin-2-yl)pent-3-en-2-one

C35H26N2O2 — CID 166135028

IUPAC4-hydroxy-5,5-bis(3-phenylquinolin-2-yl)pent-3-en-2-one
SMILESCC(=O)C=C(O)C(c1nc2ccccc2cc1-c1ccccc1)c1nc2ccccc2cc1-c1ccccc1
InChIInChI=1S/C35H26N2O2/c1-23(38)20-32(39)33(34-28(24-12-4-2-5-13-24)21-26-16-8-10-18-30(26)36-34)35-29(25-14-6-3-7-15-25)22-27-17-9-11-19-31(27)37-35/h2-22,33,39H,1H3
InChIKeyROJLZBHKBLXOLX-UHFFFAOYSA-N
MW506.61 g/mol
LogP8.28
Rot. Bonds6

About 4-hydroxy-5,5-bis(3-phenylquinolin-2-yl)pent-3-en-2-one

4-hydroxy-5,5-bis(3-phenylquinolin-2-yl)pent-3-en-2-one (PubChem CID 166135028) has the molecular formula C35H26N2O2 and a molecular weight of 506.61 g/mol. Its IUPAC name is 4-hydroxy-5,5-bis(3-phenylquinolin-2-yl)pent-3-en-2-one.

Molecular Properties

Compound Name4-hydroxy-5,5-bis(3-phenylquinolin-2-yl)pent-3-en-2-one
PubChem CID166135028
Molecular FormulaC35H26N2O2
Molecular Weight506.61 g/mol
Exact Mass506.20
IUPAC Name4-hydroxy-5,5-bis(3-phenylquinolin-2-yl)pent-3-en-2-one
SMILESCC(=O)C=C(O)C(c1nc2ccccc2cc1-c1ccccc1)c1nc2ccccc2cc1-c1ccccc1
InChIInChI=1S/C35H26N2O2/c1-23(38)20-32(39)33(34-28(24-12-4-2-5-13-24)21-26-16-8-10-18-30(26)36-34)35-29(25-14-6-3-7-15-25)22-27-17-9-11-19-31(27)37-35/h2-22,33,39H,1H3
InChIKeyROJLZBHKBLXOLX-UHFFFAOYSA-N
XLogP8.28
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.61
LogP ≤ 58.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-benzhydryl-3-phenylquinoline
CID 134913972
N,N-diethyl-3-phenylquinoline-2-carboxamide
CID 24845781
4-methyl-3-(3-methylquinolin-2-yl)pentan-2-one
CID 55175549
3-phenylquinolin-2-amine;hydrochloride
CID 43865994
acridine;2,2-diphenylacetic acid
CID 139120811
4-(3-phenylquinolin-2-yl)butanoic acid
CID 70381801
2-[2-(dicarboxymethyl)quinolin-3-yl]propanedioic acid
CID 174339019
4-(3-phenylquinolin-2-yl)butanamide
CID 70439423
N-tert-butyl-2,2,2-trifluoro-N-(3-phenylquinolin-2-yl)acetamide
CID 138976558
2-(3,4-dimethylbenzene-6-id-1-yl)quinoline;(Z)-4-hydroxypent-3-en-2-one;lawrencium
CID 168801351
2-(3,4-dimethylbenzene-6-id-1-yl)quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58162324
3-acetyl-3-(3-phenylquinolin-2-yl)oxolan-2-one
CID 166444977

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5,5-bis(3-phenylquinolin-2-yl)pent-3-en-2-one?
The IUPAC name of 4-hydroxy-5,5-bis(3-phenylquinolin-2-yl)pent-3-en-2-one (CID 166135028) is 4-hydroxy-5,5-bis(3-phenylquinolin-2-yl)pent-3-en-2-one.
What is the SMILES notation for 4-hydroxy-5,5-bis(3-phenylquinolin-2-yl)pent-3-en-2-one?
The canonical SMILES for 4-hydroxy-5,5-bis(3-phenylquinolin-2-yl)pent-3-en-2-one is CC(=O)C=C(O)C(c1nc2ccccc2cc1-c1ccccc1)c1nc2ccccc2cc1-c1ccccc1.
What is the InChIKey of 4-hydroxy-5,5-bis(3-phenylquinolin-2-yl)pent-3-en-2-one?
The InChIKey is ROJLZBHKBLXOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26N2O2/c1-23(38)20-32(39)33(34-28(24-12-4-2-5-13-24)21-26-16-8-10-18-30(26)36-34)35-29(25-14-6-3-7-15-25)22-27-17-9-11-19-31(27)37-35/h2-22,33,39H,1H3.
What are the key properties of 4-hydroxy-5,5-bis(3-phenylquinolin-2-yl)pent-3-en-2-one?
4-hydroxy-5,5-bis(3-phenylquinolin-2-yl)pent-3-en-2-one has a molecular weight of 506.61 g/mol, XLogP of 8.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5,5-bis(3-phenylquinolin-2-yl)pent-3-en-2-one is sourced from PubChem (CID 166135028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).