1-ethoxy-4-[2-methyl-1-(4-propoxyphenyl)propyl]benzene

C21H28O2 — CID 3042525

IUPAC1-ethoxy-4-[2-methyl-1-(4-propoxyphenyl)propyl]benzene
SMILESCCCOc1ccc(C(c2ccc(OCC)cc2)C(C)C)cc1
InChIInChI=1S/C21H28O2/c1-5-15-23-20-13-9-18(10-14-20)21(16(3)4)17-7-11-19(12-8-17)22-6-2/h7-14,16,21H,5-6,15H2,1-4H3
InChIKeyCQPAXJPNWLKMNL-UHFFFAOYSA-N
MW312.45 g/mol
LogP5.66
Rot. Bonds8

About 1-ethoxy-4-[2-methyl-1-(4-propoxyphenyl)propyl]benzene

1-ethoxy-4-[2-methyl-1-(4-propoxyphenyl)propyl]benzene (PubChem CID 3042525) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is 1-ethoxy-4-[2-methyl-1-(4-propoxyphenyl)propyl]benzene.

Molecular Properties

Compound Name1-ethoxy-4-[2-methyl-1-(4-propoxyphenyl)propyl]benzene
PubChem CID3042525
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name1-ethoxy-4-[2-methyl-1-(4-propoxyphenyl)propyl]benzene
SMILESCCCOc1ccc(C(c2ccc(OCC)cc2)C(C)C)cc1
InChIInChI=1S/C21H28O2/c1-5-15-23-20-13-9-18(10-14-20)21(16(3)4)17-7-11-19(12-8-17)22-6-2/h7-14,16,21H,5-6,15H2,1-4H3
InChIKeyCQPAXJPNWLKMNL-UHFFFAOYSA-N
XLogP5.66
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.45
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-4-[2-methyl-1-(4-propoxyphenyl)propyl]benzene?
The IUPAC name of 1-ethoxy-4-[2-methyl-1-(4-propoxyphenyl)propyl]benzene (CID 3042525) is 1-ethoxy-4-[2-methyl-1-(4-propoxyphenyl)propyl]benzene.
What is the SMILES notation for 1-ethoxy-4-[2-methyl-1-(4-propoxyphenyl)propyl]benzene?
The canonical SMILES for 1-ethoxy-4-[2-methyl-1-(4-propoxyphenyl)propyl]benzene is CCCOc1ccc(C(c2ccc(OCC)cc2)C(C)C)cc1.
What is the InChIKey of 1-ethoxy-4-[2-methyl-1-(4-propoxyphenyl)propyl]benzene?
The InChIKey is CQPAXJPNWLKMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O2/c1-5-15-23-20-13-9-18(10-14-20)21(16(3)4)17-7-11-19(12-8-17)22-6-2/h7-14,16,21H,5-6,15H2,1-4H3.
What are the key properties of 1-ethoxy-4-[2-methyl-1-(4-propoxyphenyl)propyl]benzene?
1-ethoxy-4-[2-methyl-1-(4-propoxyphenyl)propyl]benzene has a molecular weight of 312.45 g/mol, XLogP of 5.66, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-4-[2-methyl-1-(4-propoxyphenyl)propyl]benzene is sourced from PubChem (CID 3042525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).