(4-methoxyphenyl)-pyren-1-ylmethanone

C24H16O2 — CID 23069494

IUPAC(4-methoxyphenyl)-pyren-1-ylmethanone
SMILESCOc1ccc(C(=O)c2ccc3ccc4cccc5ccc2c3c45)cc1
InChIInChI=1S/C24H16O2/c1-26-19-11-7-18(8-12-19)24(25)21-14-10-17-6-5-15-3-2-4-16-9-13-20(21)23(17)22(15)16/h2-14H,1H3
InChIKeyBCOFYOAOLZSNJS-UHFFFAOYSA-N
MW336.39 g/mol
LogP5.82
Rot. Bonds3

About (4-methoxyphenyl)-pyren-1-ylmethanone

(4-methoxyphenyl)-pyren-1-ylmethanone (PubChem CID 23069494) has the molecular formula C24H16O2 and a molecular weight of 336.39 g/mol. Its IUPAC name is (4-methoxyphenyl)-pyren-1-ylmethanone.

Molecular Properties

Compound Name(4-methoxyphenyl)-pyren-1-ylmethanone
PubChem CID23069494
Molecular FormulaC24H16O2
Molecular Weight336.39 g/mol
Exact Mass336.12
IUPAC Name(4-methoxyphenyl)-pyren-1-ylmethanone
SMILESCOc1ccc(C(=O)c2ccc3ccc4cccc5ccc2c3c45)cc1
InChIInChI=1S/C24H16O2/c1-26-19-11-7-18(8-12-19)24(25)21-14-10-17-6-5-15-3-2-4-16-9-13-20(21)23(17)22(15)16/h2-14H,1H3
InChIKeyBCOFYOAOLZSNJS-UHFFFAOYSA-N
XLogP5.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.39
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-pyren-1-ylmethanone?
The IUPAC name of (4-methoxyphenyl)-pyren-1-ylmethanone (CID 23069494) is (4-methoxyphenyl)-pyren-1-ylmethanone.
What is the SMILES notation for (4-methoxyphenyl)-pyren-1-ylmethanone?
The canonical SMILES for (4-methoxyphenyl)-pyren-1-ylmethanone is COc1ccc(C(=O)c2ccc3ccc4cccc5ccc2c3c45)cc1.
What is the InChIKey of (4-methoxyphenyl)-pyren-1-ylmethanone?
The InChIKey is BCOFYOAOLZSNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16O2/c1-26-19-11-7-18(8-12-19)24(25)21-14-10-17-6-5-15-3-2-4-16-9-13-20(21)23(17)22(15)16/h2-14H,1H3.
What are the key properties of (4-methoxyphenyl)-pyren-1-ylmethanone?
(4-methoxyphenyl)-pyren-1-ylmethanone has a molecular weight of 336.39 g/mol, XLogP of 5.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-pyren-1-ylmethanone is sourced from PubChem (CID 23069494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).