4-(4-methoxyphenyl)-2-phenyl-7,8-dihydro-6H-chromen-1-ium-5-one

C22H19O3+ — CID 12943621

IUPAC4-(4-methoxyphenyl)-2-phenyl-7,8-dihydro-6H-chromen-1-ium-5-one
SMILESCOc1ccc(-c2cc(-c3ccccc3)[o+]c3c2C(=O)CCC3)cc1
InChIInChI=1S/C22H19O3/c1-24-17-12-10-15(11-13-17)18-14-21(16-6-3-2-4-7-16)25-20-9-5-8-19(23)22(18)20/h2-4,6-7,10-14H,5,8-9H2,1H3/q+1
InChIKeyHMADWCNMKZGAFP-UHFFFAOYSA-N
MW331.39 g/mol
LogP5.42
Rot. Bonds3

About 4-(4-methoxyphenyl)-2-phenyl-7,8-dihydro-6H-chromen-1-ium-5-one

4-(4-methoxyphenyl)-2-phenyl-7,8-dihydro-6H-chromen-1-ium-5-one (PubChem CID 12943621) has the molecular formula C22H19O3+ and a molecular weight of 331.39 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-2-phenyl-7,8-dihydro-6H-chromen-1-ium-5-one.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-2-phenyl-7,8-dihydro-6H-chromen-1-ium-5-one
PubChem CID12943621
Molecular FormulaC22H19O3+
Molecular Weight331.39 g/mol
Exact Mass331.13
IUPAC Name4-(4-methoxyphenyl)-2-phenyl-7,8-dihydro-6H-chromen-1-ium-5-one
SMILESCOc1ccc(-c2cc(-c3ccccc3)[o+]c3c2C(=O)CCC3)cc1
InChIInChI=1S/C22H19O3/c1-24-17-12-10-15(11-13-17)18-14-21(16-6-3-2-4-7-16)25-20-9-5-8-19(23)22(18)20/h2-4,6-7,10-14H,5,8-9H2,1H3/q+1
InChIKeyHMADWCNMKZGAFP-UHFFFAOYSA-N
XLogP5.42
TPSA37.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.39
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(4-methoxyphenyl)-4,7-diphenyl-2,3-dihydro-1H-indene
CID 53473730
2,6-bis(4-methoxyphenyl)-4-phenylpyrylium perchlorate
CID 2884638
1-methoxy-4-(2-phenylcyclopenten-1-yl)benzene
CID 13444266
4-(4-methoxyphenyl)-7,8-dihydro-6H-quinolin-5-one
CID 6463228
7-(4-methoxyphenyl)-3-phenylisoindol-1-one
CID 141211329
3-(4-methoxyphenyl)-2-phenyl-6,7-dihydro-5H-indazol-4-one
CID 3541773
3,4-bis(4-methoxyphenyl)-6-phenylbenzene-1,2-diamine
CID 87111772
5-(3-methoxyphenyl)-3,4-dihydro-2H-naphthalen-1-one
CID 169410270
1-[4-(4-methoxyphenyl)phenyl]-2,4,6-triphenyl-3,5-bis(4-phenylphenyl)benzene
CID 138981847
1-[4-(4-methoxyphenyl)phenyl]-3,5-diphenylbenzene
CID 176774050
2-(4-methoxyphenyl)-1,4-diphenylbenzene
CID 132547745
1-(4-chlorophenyl)-2-(4-methoxyphenyl)-3-phenylbenzene
CID 173189759

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-2-phenyl-7,8-dihydro-6H-chromen-1-ium-5-one?
The IUPAC name of 4-(4-methoxyphenyl)-2-phenyl-7,8-dihydro-6H-chromen-1-ium-5-one (CID 12943621) is 4-(4-methoxyphenyl)-2-phenyl-7,8-dihydro-6H-chromen-1-ium-5-one.
What is the SMILES notation for 4-(4-methoxyphenyl)-2-phenyl-7,8-dihydro-6H-chromen-1-ium-5-one?
The canonical SMILES for 4-(4-methoxyphenyl)-2-phenyl-7,8-dihydro-6H-chromen-1-ium-5-one is COc1ccc(-c2cc(-c3ccccc3)[o+]c3c2C(=O)CCC3)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-2-phenyl-7,8-dihydro-6H-chromen-1-ium-5-one?
The InChIKey is HMADWCNMKZGAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19O3/c1-24-17-12-10-15(11-13-17)18-14-21(16-6-3-2-4-7-16)25-20-9-5-8-19(23)22(18)20/h2-4,6-7,10-14H,5,8-9H2,1H3/q+1.
What are the key properties of 4-(4-methoxyphenyl)-2-phenyl-7,8-dihydro-6H-chromen-1-ium-5-one?
4-(4-methoxyphenyl)-2-phenyl-7,8-dihydro-6H-chromen-1-ium-5-one has a molecular weight of 331.39 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-2-phenyl-7,8-dihydro-6H-chromen-1-ium-5-one is sourced from PubChem (CID 12943621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).