(2-hydroxyphenyl)-[6-(4-propoxyphenyl)pyren-1-yl]methanone

C32H24O3 — CID 138605781

IUPAC(2-hydroxyphenyl)-[6-(4-propoxyphenyl)pyren-1-yl]methanone
SMILESCCCOc1ccc(-c2ccc3ccc4c(C(=O)c5ccccc5O)ccc5ccc2c3c54)cc1
InChIInChI=1S/C32H24O3/c1-2-19-35-23-13-7-20(8-14-23)24-15-9-21-11-17-26-27(32(34)28-5-3-4-6-29(28)33)18-12-22-10-16-25(24)30(21)31(22)26/h3-18,33H,2,19H2,1H3
InChIKeyFHZJBYLKEHDEIH-UHFFFAOYSA-N
MW456.54 g/mol
LogP7.98
Rot. Bonds6

About (2-hydroxyphenyl)-[6-(4-propoxyphenyl)pyren-1-yl]methanone

(2-hydroxyphenyl)-[6-(4-propoxyphenyl)pyren-1-yl]methanone (PubChem CID 138605781) has the molecular formula C32H24O3 and a molecular weight of 456.54 g/mol. Its IUPAC name is (2-hydroxyphenyl)-[6-(4-propoxyphenyl)pyren-1-yl]methanone.

Molecular Properties

Compound Name(2-hydroxyphenyl)-[6-(4-propoxyphenyl)pyren-1-yl]methanone
PubChem CID138605781
Molecular FormulaC32H24O3
Molecular Weight456.54 g/mol
Exact Mass456.17
IUPAC Name(2-hydroxyphenyl)-[6-(4-propoxyphenyl)pyren-1-yl]methanone
SMILESCCCOc1ccc(-c2ccc3ccc4c(C(=O)c5ccccc5O)ccc5ccc2c3c54)cc1
InChIInChI=1S/C32H24O3/c1-2-19-35-23-13-7-20(8-14-23)24-15-9-21-11-17-26-27(32(34)28-5-3-4-6-29(28)33)18-12-22-10-16-25(24)30(21)31(22)26/h3-18,33H,2,19H2,1H3
InChIKeyFHZJBYLKEHDEIH-UHFFFAOYSA-N
XLogP7.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-hydroxyphenyl)-[6-(2-phenylphenyl)pyren-1-yl]methanone;(2-hydroxyphenyl)-[6-(4-phenylphenyl)pyren-1-yl]methanone;(2-hydroxyphenyl)-(8-phenylpyren-1-yl)methanone
CID 161318732
(6-dibenzofuran-3-ylpyren-1-yl)-(2-hydroxyphenyl)methanone
CID 138605745
2-(4-propoxyphenyl)benzoic acid
CID 62802761
(4-hexoxy-2-hydroxyphenyl)-(2-hydroxyphenyl)methanone
CID 19832534
[4-(2-hydroxyethoxy)phenyl]-(2-hydroxyphenyl)methanone
CID 139738783
2-(4-decoxyphenyl)benzoic acid
CID 19898368
phenyl-(4-pyren-1-ylphenyl)methanone
CID 102198939
(2-hydroxy-4-propan-2-yloxyphenyl)-(4-propoxyphenyl)methanone
CID 135325809
(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone
CID 22644201
5-dodecoxy-2-(6-phenyl-2-pyren-1-ylpyrimidin-4-yl)phenol
CID 164768697
5-butoxy-2-phenylphenol
CID 70451587
3-fluoro-4-(4-propoxyphenyl)phenol
CID 83130933

Frequently Asked Questions

What is the IUPAC name of (2-hydroxyphenyl)-[6-(4-propoxyphenyl)pyren-1-yl]methanone?
The IUPAC name of (2-hydroxyphenyl)-[6-(4-propoxyphenyl)pyren-1-yl]methanone (CID 138605781) is (2-hydroxyphenyl)-[6-(4-propoxyphenyl)pyren-1-yl]methanone.
What is the SMILES notation for (2-hydroxyphenyl)-[6-(4-propoxyphenyl)pyren-1-yl]methanone?
The canonical SMILES for (2-hydroxyphenyl)-[6-(4-propoxyphenyl)pyren-1-yl]methanone is CCCOc1ccc(-c2ccc3ccc4c(C(=O)c5ccccc5O)ccc5ccc2c3c54)cc1.
What is the InChIKey of (2-hydroxyphenyl)-[6-(4-propoxyphenyl)pyren-1-yl]methanone?
The InChIKey is FHZJBYLKEHDEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24O3/c1-2-19-35-23-13-7-20(8-14-23)24-15-9-21-11-17-26-27(32(34)28-5-3-4-6-29(28)33)18-12-22-10-16-25(24)30(21)31(22)26/h3-18,33H,2,19H2,1H3.
What are the key properties of (2-hydroxyphenyl)-[6-(4-propoxyphenyl)pyren-1-yl]methanone?
(2-hydroxyphenyl)-[6-(4-propoxyphenyl)pyren-1-yl]methanone has a molecular weight of 456.54 g/mol, XLogP of 7.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxyphenyl)-[6-(4-propoxyphenyl)pyren-1-yl]methanone is sourced from PubChem (CID 138605781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).