(2,4-dimethoxyphenyl)-pyren-1-ylmethanone

C25H18O3 — CID 15505944

IUPAC(2,4-dimethoxyphenyl)-pyren-1-ylmethanone
SMILESCOc1ccc(C(=O)c2ccc3ccc4cccc5ccc2c3c45)c(OC)c1
InChIInChI=1S/C25H18O3/c1-27-18-10-13-21(22(14-18)28-2)25(26)20-12-9-17-7-6-15-4-3-5-16-8-11-19(20)24(17)23(15)16/h3-14H,1-2H3
InChIKeySMHSRTBMJSHRLO-UHFFFAOYSA-N
MW366.42 g/mol
LogP5.83
Rot. Bonds4

About (2,4-dimethoxyphenyl)-pyren-1-ylmethanone

(2,4-dimethoxyphenyl)-pyren-1-ylmethanone (PubChem CID 15505944) has the molecular formula C25H18O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is (2,4-dimethoxyphenyl)-pyren-1-ylmethanone.

Molecular Properties

Compound Name(2,4-dimethoxyphenyl)-pyren-1-ylmethanone
PubChem CID15505944
Molecular FormulaC25H18O3
Molecular Weight366.42 g/mol
Exact Mass366.13
IUPAC Name(2,4-dimethoxyphenyl)-pyren-1-ylmethanone
SMILESCOc1ccc(C(=O)c2ccc3ccc4cccc5ccc2c3c45)c(OC)c1
InChIInChI=1S/C25H18O3/c1-27-18-10-13-21(22(14-18)28-2)25(26)20-12-9-17-7-6-15-4-3-5-16-8-11-19(20)24(17)23(15)16/h3-14H,1-2H3
InChIKeySMHSRTBMJSHRLO-UHFFFAOYSA-N
XLogP5.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.42
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-hydroxyphenyl)-pyren-1-ylmethanone;(2-methoxyphenyl)-pyren-1-ylmethanone;pyrene
CID 159155150
[6-(4-methoxybenzoyl)pyren-1-yl]-(4-methoxyphenyl)methanone
CID 23069530
4-methoxy-2-pyren-1-ylsulfanylbenzoic acid
CID 134864733
(2,5-dimethoxyphenyl)-naphthalen-1-ylmethanone
CID 146006285
(2,7-dimethoxynaphthalen-1-yl)-naphthalen-1-ylmethanone
CID 139085652
2,4-dimethoxybenzoic acid
CID 7052
2,4-dimethoxybenzoic acid
CID 67450326
methylphosphane;methyl pyrene-1-carboxylate
CID 174549846
(2,4-dimethoxyphenyl)-(5-fluoro-2-methoxyphenyl)methanone
CID 43339638
(2,3-dimethoxyphenyl)-(2,5-dimethoxyphenyl)methanone
CID 69347574
naphthalen-1-ylmethyl 2,4-dimethoxybenzoate
CID 2504618

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethoxyphenyl)-pyren-1-ylmethanone?
The IUPAC name of (2,4-dimethoxyphenyl)-pyren-1-ylmethanone (CID 15505944) is (2,4-dimethoxyphenyl)-pyren-1-ylmethanone.
What is the SMILES notation for (2,4-dimethoxyphenyl)-pyren-1-ylmethanone?
The canonical SMILES for (2,4-dimethoxyphenyl)-pyren-1-ylmethanone is COc1ccc(C(=O)c2ccc3ccc4cccc5ccc2c3c45)c(OC)c1.
What is the InChIKey of (2,4-dimethoxyphenyl)-pyren-1-ylmethanone?
The InChIKey is SMHSRTBMJSHRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18O3/c1-27-18-10-13-21(22(14-18)28-2)25(26)20-12-9-17-7-6-15-4-3-5-16-8-11-19(20)24(17)23(15)16/h3-14H,1-2H3.
What are the key properties of (2,4-dimethoxyphenyl)-pyren-1-ylmethanone?
(2,4-dimethoxyphenyl)-pyren-1-ylmethanone has a molecular weight of 366.42 g/mol, XLogP of 5.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethoxyphenyl)-pyren-1-ylmethanone is sourced from PubChem (CID 15505944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).