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

C29H25F3O2S — CID 70657660

IUPAC1-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenoxy]prop-1-enyl]naphthalene
SMILESCOc1ccc(SCC(=Cc2cccc3ccccc23)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
InChIKeyGHHHXWYSSXHINC-UHFFFAOYSA-N
MW494.58 g/mol
LogP8.43
Rot. Bonds8

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

1-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenoxy]prop-1-enyl]naphthalene (PubChem CID 70657660) has the molecular formula C29H25F3O2S and a molecular weight of 494.58 g/mol. Its IUPAC name is 1-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenoxy]prop-1-enyl]naphthalene.

Molecular Properties

Compound Name1-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenoxy]prop-1-enyl]naphthalene
PubChem CID70657660
Molecular FormulaC29H25F3O2S
Molecular Weight494.58 g/mol
Exact Mass494.15
IUPAC Name1-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenoxy]prop-1-enyl]naphthalene
SMILESCOc1ccc(SCC(=Cc2cccc3ccccc23)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
InChIKeyGHHHXWYSSXHINC-UHFFFAOYSA-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

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

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Related Compounds

ethyl 2-[2-methyl-4-[(Z)-3-phenyl-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanylphenoxy]acetate
CID 67374887
1-methoxy-2-methyl-4-[2-(phenoxymethyl)prop-2-enylsulfanyl]benzene
CID 70657639
carbon dioxide;1-methoxy-2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]benzene
CID 159280522
carbon dioxide;4-[3,3-difluoro-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanyl-2-methyl-1-propoxybenzene
CID 159491499
carbon dioxide;4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-methoxy-2-methylbenzene
CID 159554415
1-methoxy-2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfinyl]benzene
CID 70657644
2-[4-[(2R)-2-(ethoxymethyl)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid
CID 162616262
2-[2-methyl-4-[(2R)-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanylphenoxy]acetic acid
CID 16726113
1,2-dichloro-4-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]prop-2-enoxy]benzene
CID 70657654
[4-[5-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]sulfanyl-2-methylphenyl] acetate
CID 91448487
2-[4-[[4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 44627637
butane;2-[2-methyl-4-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methylsulfanyl]phenoxy]acetic acid
CID 142844394

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenoxy]prop-1-enyl]naphthalene?
The IUPAC name of 1-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenoxy]prop-1-enyl]naphthalene (CID 70657660) is 1-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenoxy]prop-1-enyl]naphthalene.
What is the SMILES notation for 1-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenoxy]prop-1-enyl]naphthalene?
The canonical SMILES for 1-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenoxy]prop-1-enyl]naphthalene is COc1ccc(SCC(=Cc2cccc3ccccc23)COc2ccc(C(F)(F)F)cc2)cc1C.
What is the InChIKey of 1-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenoxy]prop-1-enyl]naphthalene?
The InChIKey is GHHHXWYSSXHINC-UHFFFAOYSA-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.
What are the key properties of 1-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenoxy]prop-1-enyl]naphthalene?
1-[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-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenoxy]prop-1-enyl]naphthalene is sourced from PubChem (CID 70657660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).