1-[2-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenoxy]prop-1-enyl]naphthalene

C31H29F3O2S — CID 70657670

IUPAC1-[2-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenoxy]prop-1-enyl]naphthalene
SMILESCCCOc1ccc(SCC(=Cc2cccc3ccccc23)COc2ccc(C(F)(F)F)cc2)cc1C
InChIInChI=1S/C31H29F3O2S/c1-3-17-35-30-16-15-28(18-22(30)2)37-21-23(19-25-9-6-8-24-7-4-5-10-29(24)25)20-36-27-13-11-26(12-14-27)31(32,33)34/h4-16,18-19H,3,17,20-21H2,1-2H3
InChIKeyRCOYKVYWXIGHRW-UHFFFAOYSA-N
MW522.63 g/mol
LogP9.21
Rot. Bonds10

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

1-[2-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenoxy]prop-1-enyl]naphthalene (PubChem CID 70657670) has the molecular formula C31H29F3O2S and a molecular weight of 522.63 g/mol. Its IUPAC name is 1-[2-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenoxy]prop-1-enyl]naphthalene.

Molecular Properties

Compound Name1-[2-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenoxy]prop-1-enyl]naphthalene
PubChem CID70657670
Molecular FormulaC31H29F3O2S
Molecular Weight522.63 g/mol
Exact Mass522.18
IUPAC Name1-[2-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenoxy]prop-1-enyl]naphthalene
SMILESCCCOc1ccc(SCC(=Cc2cccc3ccccc23)COc2ccc(C(F)(F)F)cc2)cc1C
InChIInChI=1S/C31H29F3O2S/c1-3-17-35-30-16-15-28(18-22(30)2)37-21-23(19-25-9-6-8-24-7-4-5-10-29(24)25)20-36-27-13-11-26(12-14-27)31(32,33)34/h4-16,18-19H,3,17,20-21H2,1-2H3
InChIKeyRCOYKVYWXIGHRW-UHFFFAOYSA-N
XLogP9.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.63
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenoxy]prop-1-enyl]naphthalene?
The IUPAC name of 1-[2-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenoxy]prop-1-enyl]naphthalene (CID 70657670) is 1-[2-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenoxy]prop-1-enyl]naphthalene.
What is the SMILES notation for 1-[2-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenoxy]prop-1-enyl]naphthalene?
The canonical SMILES for 1-[2-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenoxy]prop-1-enyl]naphthalene is CCCOc1ccc(SCC(=Cc2cccc3ccccc23)COc2ccc(C(F)(F)F)cc2)cc1C.
What is the InChIKey of 1-[2-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenoxy]prop-1-enyl]naphthalene?
The InChIKey is RCOYKVYWXIGHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3O2S/c1-3-17-35-30-16-15-28(18-22(30)2)37-21-23(19-25-9-6-8-24-7-4-5-10-29(24)25)20-36-27-13-11-26(12-14-27)31(32,33)34/h4-16,18-19H,3,17,20-21H2,1-2H3.
What are the key properties of 1-[2-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenoxy]prop-1-enyl]naphthalene?
1-[2-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenoxy]prop-1-enyl]naphthalene has a molecular weight of 522.63 g/mol, XLogP of 9.21, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenoxy]prop-1-enyl]naphthalene is sourced from PubChem (CID 70657670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).