1-[(E)-2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenoxy]prop-1-enyl]naphthalene

C29H25F3O2S — CID 88877017

IUPAC1-[(E)-2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenoxy]prop-1-enyl]naphthalene
SMILESCOc1ccc(SC/C(=C/c2cccc3ccccc23)COc2ccc(C(F)(F)F)cc2)cc1C
InChIInChI=1S/C29H25F3O2S/c1-20-16-26(14-15-28(20)33-2)35-19-21(17-23-8-5-7-22-6-3-4-9-27(22)23)18-34-25-12-10-24(11-13-25)29(30,31)32/h3-17H,18-19H2,1-2H3/b21-17+
InChIKeyGHHHXWYSSXHINC-HEHNFIMWSA-N
MW494.58 g/mol
LogP8.43
Rot. Bonds8

About 1-[(E)-2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenoxy]prop-1-enyl]naphthalene

1-[(E)-2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenoxy]prop-1-enyl]naphthalene (PubChem CID 88877017) has the molecular formula C29H25F3O2S and a molecular weight of 494.58 g/mol. Its IUPAC name is 1-[(E)-2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenoxy]prop-1-enyl]naphthalene.

Molecular Properties

Compound Name1-[(E)-2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenoxy]prop-1-enyl]naphthalene
PubChem CID88877017
Molecular FormulaC29H25F3O2S
Molecular Weight494.58 g/mol
Exact Mass494.15
IUPAC Name1-[(E)-2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenoxy]prop-1-enyl]naphthalene
SMILESCOc1ccc(SC/C(=C/c2cccc3ccccc23)COc2ccc(C(F)(F)F)cc2)cc1C
InChIInChI=1S/C29H25F3O2S/c1-20-16-26(14-15-28(20)33-2)35-19-21(17-23-8-5-7-22-6-3-4-9-27(22)23)18-34-25-12-10-24(11-13-25)29(30,31)32/h3-17H,18-19H2,1-2H3/b21-17+
InChIKeyGHHHXWYSSXHINC-HEHNFIMWSA-N
XLogP8.43
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.58
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenoxy]prop-1-enyl]naphthalene?
The IUPAC name of 1-[(E)-2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenoxy]prop-1-enyl]naphthalene (CID 88877017) is 1-[(E)-2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenoxy]prop-1-enyl]naphthalene.
What is the SMILES notation for 1-[(E)-2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenoxy]prop-1-enyl]naphthalene?
The canonical SMILES for 1-[(E)-2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenoxy]prop-1-enyl]naphthalene is COc1ccc(SC/C(=C/c2cccc3ccccc23)COc2ccc(C(F)(F)F)cc2)cc1C.
What is the InChIKey of 1-[(E)-2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenoxy]prop-1-enyl]naphthalene?
The InChIKey is GHHHXWYSSXHINC-HEHNFIMWSA-N. The full InChI is InChI=1S/C29H25F3O2S/c1-20-16-26(14-15-28(20)33-2)35-19-21(17-23-8-5-7-22-6-3-4-9-27(22)23)18-34-25-12-10-24(11-13-25)29(30,31)32/h3-17H,18-19H2,1-2H3/b21-17+.
What are the key properties of 1-[(E)-2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenoxy]prop-1-enyl]naphthalene?
1-[(E)-2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenoxy]prop-1-enyl]naphthalene has a molecular weight of 494.58 g/mol, XLogP of 8.43, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenoxy]prop-1-enyl]naphthalene is sourced from PubChem (CID 88877017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).