2-[1-(2-methylphenyl)hexoxy]-4-(thiophen-3-ylmethoxy)benzamide

C25H29NO3S — CID 91333192

IUPAC2-[1-(2-methylphenyl)hexoxy]-4-(thiophen-3-ylmethoxy)benzamide
SMILESCCCCCC(Oc1cc(OCc2ccsc2)ccc1C(N)=O)c1ccccc1C
InChIInChI=1S/C25H29NO3S/c1-3-4-5-10-23(21-9-7-6-8-18(21)2)29-24-15-20(11-12-22(24)25(26)27)28-16-19-13-14-30-17-19/h6-9,11-15,17,23H,3-5,10,16H2,1-2H3,(H2,26,27)
InChIKeyDYDVVFFGDDXQBV-UHFFFAOYSA-N
MW423.58 g/mol
LogP6.43
Rot. Bonds11

About 2-[1-(2-methylphenyl)hexoxy]-4-(thiophen-3-ylmethoxy)benzamide

2-[1-(2-methylphenyl)hexoxy]-4-(thiophen-3-ylmethoxy)benzamide (PubChem CID 91333192) has the molecular formula C25H29NO3S and a molecular weight of 423.58 g/mol. Its IUPAC name is 2-[1-(2-methylphenyl)hexoxy]-4-(thiophen-3-ylmethoxy)benzamide.

Molecular Properties

Compound Name2-[1-(2-methylphenyl)hexoxy]-4-(thiophen-3-ylmethoxy)benzamide
PubChem CID91333192
Molecular FormulaC25H29NO3S
Molecular Weight423.58 g/mol
Exact Mass423.19
IUPAC Name2-[1-(2-methylphenyl)hexoxy]-4-(thiophen-3-ylmethoxy)benzamide
SMILESCCCCCC(Oc1cc(OCc2ccsc2)ccc1C(N)=O)c1ccccc1C
InChIInChI=1S/C25H29NO3S/c1-3-4-5-10-23(21-9-7-6-8-18(21)2)29-24-15-20(11-12-22(24)25(26)27)28-16-19-13-14-30-17-19/h6-9,11-15,17,23H,3-5,10,16H2,1-2H3,(H2,26,27)
InChIKeyDYDVVFFGDDXQBV-UHFFFAOYSA-N
XLogP6.43
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.58
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methylphenyl)hexoxy]-4-(thiophen-3-ylmethoxy)benzamide?
The IUPAC name of 2-[1-(2-methylphenyl)hexoxy]-4-(thiophen-3-ylmethoxy)benzamide (CID 91333192) is 2-[1-(2-methylphenyl)hexoxy]-4-(thiophen-3-ylmethoxy)benzamide.
What is the SMILES notation for 2-[1-(2-methylphenyl)hexoxy]-4-(thiophen-3-ylmethoxy)benzamide?
The canonical SMILES for 2-[1-(2-methylphenyl)hexoxy]-4-(thiophen-3-ylmethoxy)benzamide is CCCCCC(Oc1cc(OCc2ccsc2)ccc1C(N)=O)c1ccccc1C.
What is the InChIKey of 2-[1-(2-methylphenyl)hexoxy]-4-(thiophen-3-ylmethoxy)benzamide?
The InChIKey is DYDVVFFGDDXQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO3S/c1-3-4-5-10-23(21-9-7-6-8-18(21)2)29-24-15-20(11-12-22(24)25(26)27)28-16-19-13-14-30-17-19/h6-9,11-15,17,23H,3-5,10,16H2,1-2H3,(H2,26,27).
What are the key properties of 2-[1-(2-methylphenyl)hexoxy]-4-(thiophen-3-ylmethoxy)benzamide?
2-[1-(2-methylphenyl)hexoxy]-4-(thiophen-3-ylmethoxy)benzamide has a molecular weight of 423.58 g/mol, XLogP of 6.43, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methylphenyl)hexoxy]-4-(thiophen-3-ylmethoxy)benzamide is sourced from PubChem (CID 91333192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).