[6-(4-methoxybenzoyl)pyren-1-yl]-(4-methoxyphenyl)methanone

C32H22O4 — CID 23069530

IUPAC[6-(4-methoxybenzoyl)pyren-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2ccc3ccc4c(C(=O)c5ccc(OC)cc5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C32H22O4/c1-35-23-11-3-21(4-12-23)31(33)27-17-9-19-8-16-26-28(32(34)22-5-13-24(36-2)14-6-22)18-10-20-7-15-25(27)29(19)30(20)26/h3-18H,1-2H3
InChIKeyXBSLTDCJCPFVPT-UHFFFAOYSA-N
MW470.52 g/mol
LogP7.06
Rot. Bonds6

About [6-(4-methoxybenzoyl)pyren-1-yl]-(4-methoxyphenyl)methanone

[6-(4-methoxybenzoyl)pyren-1-yl]-(4-methoxyphenyl)methanone (PubChem CID 23069530) has the molecular formula C32H22O4 and a molecular weight of 470.52 g/mol. Its IUPAC name is [6-(4-methoxybenzoyl)pyren-1-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[6-(4-methoxybenzoyl)pyren-1-yl]-(4-methoxyphenyl)methanone
PubChem CID23069530
Molecular FormulaC32H22O4
Molecular Weight470.52 g/mol
Exact Mass470.15
IUPAC Name[6-(4-methoxybenzoyl)pyren-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2ccc3ccc4c(C(=O)c5ccc(OC)cc5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C32H22O4/c1-35-23-11-3-21(4-12-23)31(33)27-17-9-19-8-16-26-28(32(34)22-5-13-24(36-2)14-6-22)18-10-20-7-15-25(27)29(19)30(20)26/h3-18H,1-2H3
InChIKeyXBSLTDCJCPFVPT-UHFFFAOYSA-N
XLogP7.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.52
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl)-pyren-1-ylmethanone
CID 23069494
(2,4-dimethoxyphenyl)-pyren-1-ylmethanone
CID 15505944
(3-hydroxy-2,4-dimethoxyphenyl)-(4-methoxyphenyl)methanone
CID 56666166
[4-[4-(4-methoxybenzoyl)benzoyl]phenyl]-(4-methylphenyl)methanone
CID 90306891
(4-methoxyphenyl)-(2,4,5-trifluorophenyl)methanone
CID 103693772
(3,5-dimethoxyphenyl)-(4-methoxy-2-methylphenyl)methanone
CID 114965510
(2-iodophenyl)-(4-methoxyphenyl)methanone
CID 43160499
(2-fluoro-5-methoxyphenyl)-(4-methoxyphenyl)methanone
CID 102282476
2-(4-methoxybenzoyl)benzoyl chloride
CID 13352630
[6-methoxy-5-[2-methoxy-6-(4-methoxybenzoyl)naphthalen-1-yl]naphthalen-2-yl]-(4-methoxyphenyl)methanone
CID 11204032
2-(4-methoxybenzoyl)-4-methylbenzoic acid
CID 69212990
methane;(4-methoxyphenyl)-(4-methylphenyl)methanone
CID 161368875

Frequently Asked Questions

What is the IUPAC name of [6-(4-methoxybenzoyl)pyren-1-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [6-(4-methoxybenzoyl)pyren-1-yl]-(4-methoxyphenyl)methanone (CID 23069530) is [6-(4-methoxybenzoyl)pyren-1-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [6-(4-methoxybenzoyl)pyren-1-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [6-(4-methoxybenzoyl)pyren-1-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)c2ccc3ccc4c(C(=O)c5ccc(OC)cc5)ccc5ccc2c3c54)cc1.
What is the InChIKey of [6-(4-methoxybenzoyl)pyren-1-yl]-(4-methoxyphenyl)methanone?
The InChIKey is XBSLTDCJCPFVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22O4/c1-35-23-11-3-21(4-12-23)31(33)27-17-9-19-8-16-26-28(32(34)22-5-13-24(36-2)14-6-22)18-10-20-7-15-25(27)29(19)30(20)26/h3-18H,1-2H3.
What are the key properties of [6-(4-methoxybenzoyl)pyren-1-yl]-(4-methoxyphenyl)methanone?
[6-(4-methoxybenzoyl)pyren-1-yl]-(4-methoxyphenyl)methanone has a molecular weight of 470.52 g/mol, XLogP of 7.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-methoxybenzoyl)pyren-1-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 23069530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).