3-[2-(4-methoxyphenyl)-4-phenylquinolin-3-yl]sulfanylchromen-2-one

C31H21NO3S — CID 73350860

IUPAC3-[2-(4-methoxyphenyl)-4-phenylquinolin-3-yl]sulfanylchromen-2-one
SMILESCOc1ccc(-c2nc3ccccc3c(-c3ccccc3)c2Sc2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C31H21NO3S/c1-34-23-17-15-21(16-18-23)29-30(36-27-19-22-11-5-8-14-26(22)35-31(27)33)28(20-9-3-2-4-10-20)24-12-6-7-13-25(24)32-29/h2-19H,1H3
InChIKeyURNCLBKWXADJAB-UHFFFAOYSA-N
MW487.58 g/mol
LogP7.84
Rot. Bonds5

About 3-[2-(4-methoxyphenyl)-4-phenylquinolin-3-yl]sulfanylchromen-2-one

3-[2-(4-methoxyphenyl)-4-phenylquinolin-3-yl]sulfanylchromen-2-one (PubChem CID 73350860) has the molecular formula C31H21NO3S and a molecular weight of 487.58 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)-4-phenylquinolin-3-yl]sulfanylchromen-2-one.

Molecular Properties

Compound Name3-[2-(4-methoxyphenyl)-4-phenylquinolin-3-yl]sulfanylchromen-2-one
PubChem CID73350860
Molecular FormulaC31H21NO3S
Molecular Weight487.58 g/mol
Exact Mass487.12
IUPAC Name3-[2-(4-methoxyphenyl)-4-phenylquinolin-3-yl]sulfanylchromen-2-one
SMILESCOc1ccc(-c2nc3ccccc3c(-c3ccccc3)c2Sc2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C31H21NO3S/c1-34-23-17-15-21(16-18-23)29-30(36-27-19-22-11-5-8-14-26(22)35-31(27)33)28(20-9-3-2-4-10-20)24-12-6-7-13-25(24)32-29/h2-19H,1H3
InChIKeyURNCLBKWXADJAB-UHFFFAOYSA-N
XLogP7.84
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.58
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenyl)-4-phenylquinolin-3-yl]sulfanylchromen-2-one?
The IUPAC name of 3-[2-(4-methoxyphenyl)-4-phenylquinolin-3-yl]sulfanylchromen-2-one (CID 73350860) is 3-[2-(4-methoxyphenyl)-4-phenylquinolin-3-yl]sulfanylchromen-2-one.
What is the SMILES notation for 3-[2-(4-methoxyphenyl)-4-phenylquinolin-3-yl]sulfanylchromen-2-one?
The canonical SMILES for 3-[2-(4-methoxyphenyl)-4-phenylquinolin-3-yl]sulfanylchromen-2-one is COc1ccc(-c2nc3ccccc3c(-c3ccccc3)c2Sc2cc3ccccc3oc2=O)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenyl)-4-phenylquinolin-3-yl]sulfanylchromen-2-one?
The InChIKey is URNCLBKWXADJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21NO3S/c1-34-23-17-15-21(16-18-23)29-30(36-27-19-22-11-5-8-14-26(22)35-31(27)33)28(20-9-3-2-4-10-20)24-12-6-7-13-25(24)32-29/h2-19H,1H3.
What are the key properties of 3-[2-(4-methoxyphenyl)-4-phenylquinolin-3-yl]sulfanylchromen-2-one?
3-[2-(4-methoxyphenyl)-4-phenylquinolin-3-yl]sulfanylchromen-2-one has a molecular weight of 487.58 g/mol, XLogP of 7.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenyl)-4-phenylquinolin-3-yl]sulfanylchromen-2-one is sourced from PubChem (CID 73350860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).