6-[(3,5-dimethyl-4-phenylthiophen-2-yl)methoxy]-1-methyl-3,4-dihydronaphthalene-2-carbaldehyde

C25H24O2S — CID 58438903

IUPAC6-[(3,5-dimethyl-4-phenylthiophen-2-yl)methoxy]-1-methyl-3,4-dihydronaphthalene-2-carbaldehyde
SMILESCC1=C(C=O)CCc2cc(OCc3sc(C)c(-c4ccccc4)c3C)ccc21
InChIInChI=1S/C25H24O2S/c1-16-21(14-26)10-9-20-13-22(11-12-23(16)20)27-15-24-17(2)25(18(3)28-24)19-7-5-4-6-8-19/h4-8,11-14H,9-10,15H2,1-3H3
InChIKeyWSEQIQYCOZQWNL-UHFFFAOYSA-N
MW388.53 g/mol
LogP6.53
Rot. Bonds5

About 6-[(3,5-dimethyl-4-phenylthiophen-2-yl)methoxy]-1-methyl-3,4-dihydronaphthalene-2-carbaldehyde

6-[(3,5-dimethyl-4-phenylthiophen-2-yl)methoxy]-1-methyl-3,4-dihydronaphthalene-2-carbaldehyde (PubChem CID 58438903) has the molecular formula C25H24O2S and a molecular weight of 388.53 g/mol. Its IUPAC name is 6-[(3,5-dimethyl-4-phenylthiophen-2-yl)methoxy]-1-methyl-3,4-dihydronaphthalene-2-carbaldehyde.

Molecular Properties

Compound Name6-[(3,5-dimethyl-4-phenylthiophen-2-yl)methoxy]-1-methyl-3,4-dihydronaphthalene-2-carbaldehyde
PubChem CID58438903
Molecular FormulaC25H24O2S
Molecular Weight388.53 g/mol
Exact Mass388.15
IUPAC Name6-[(3,5-dimethyl-4-phenylthiophen-2-yl)methoxy]-1-methyl-3,4-dihydronaphthalene-2-carbaldehyde
SMILESCC1=C(C=O)CCc2cc(OCc3sc(C)c(-c4ccccc4)c3C)ccc21
InChIInChI=1S/C25H24O2S/c1-16-21(14-26)10-9-20-13-22(11-12-23(16)20)27-15-24-17(2)25(18(3)28-24)19-7-5-4-6-8-19/h4-8,11-14H,9-10,15H2,1-3H3
InChIKeyWSEQIQYCOZQWNL-UHFFFAOYSA-N
XLogP6.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.53
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(3,5-dimethyl-4-phenylthiophen-2-yl)methoxy]-1-methyl-3,4-dihydronaphthalene-2-carbaldehyde?
The IUPAC name of 6-[(3,5-dimethyl-4-phenylthiophen-2-yl)methoxy]-1-methyl-3,4-dihydronaphthalene-2-carbaldehyde (CID 58438903) is 6-[(3,5-dimethyl-4-phenylthiophen-2-yl)methoxy]-1-methyl-3,4-dihydronaphthalene-2-carbaldehyde.
What is the SMILES notation for 6-[(3,5-dimethyl-4-phenylthiophen-2-yl)methoxy]-1-methyl-3,4-dihydronaphthalene-2-carbaldehyde?
The canonical SMILES for 6-[(3,5-dimethyl-4-phenylthiophen-2-yl)methoxy]-1-methyl-3,4-dihydronaphthalene-2-carbaldehyde is CC1=C(C=O)CCc2cc(OCc3sc(C)c(-c4ccccc4)c3C)ccc21.
What is the InChIKey of 6-[(3,5-dimethyl-4-phenylthiophen-2-yl)methoxy]-1-methyl-3,4-dihydronaphthalene-2-carbaldehyde?
The InChIKey is WSEQIQYCOZQWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O2S/c1-16-21(14-26)10-9-20-13-22(11-12-23(16)20)27-15-24-17(2)25(18(3)28-24)19-7-5-4-6-8-19/h4-8,11-14H,9-10,15H2,1-3H3.
What are the key properties of 6-[(3,5-dimethyl-4-phenylthiophen-2-yl)methoxy]-1-methyl-3,4-dihydronaphthalene-2-carbaldehyde?
6-[(3,5-dimethyl-4-phenylthiophen-2-yl)methoxy]-1-methyl-3,4-dihydronaphthalene-2-carbaldehyde has a molecular weight of 388.53 g/mol, XLogP of 6.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,5-dimethyl-4-phenylthiophen-2-yl)methoxy]-1-methyl-3,4-dihydronaphthalene-2-carbaldehyde is sourced from PubChem (CID 58438903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).