3-[5-methyl-2,4-bis(phenylmethoxy)phenyl]-1-[3-propyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]prop-2-en-1-one

C36H31F3O3S — CID 66883290

IUPAC3-[5-methyl-2,4-bis(phenylmethoxy)phenyl]-1-[3-propyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]prop-2-en-1-one
SMILESCCCc1c(C(=O)C=Cc2cc(C)c(OCc3ccccc3)cc2OCc2ccccc2)sc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C36H31F3O3S/c1-3-10-30-29-17-16-28(36(37,38)39)20-34(29)43-35(30)31(40)18-15-27-19-24(2)32(41-22-25-11-6-4-7-12-25)21-33(27)42-23-26-13-8-5-9-14-26/h4-9,11-21H,3,10,22-23H2,1-2H3
InChIKeyYPKWBZYYGJOLAY-UHFFFAOYSA-N
MW600.70 g/mol
LogP10.24
Rot. Bonds11

About 3-[5-methyl-2,4-bis(phenylmethoxy)phenyl]-1-[3-propyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]prop-2-en-1-one

3-[5-methyl-2,4-bis(phenylmethoxy)phenyl]-1-[3-propyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]prop-2-en-1-one (PubChem CID 66883290) has the molecular formula C36H31F3O3S and a molecular weight of 600.70 g/mol. Its IUPAC name is 3-[5-methyl-2,4-bis(phenylmethoxy)phenyl]-1-[3-propyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-[5-methyl-2,4-bis(phenylmethoxy)phenyl]-1-[3-propyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]prop-2-en-1-one
PubChem CID66883290
Molecular FormulaC36H31F3O3S
Molecular Weight600.70 g/mol
Exact Mass600.19
IUPAC Name3-[5-methyl-2,4-bis(phenylmethoxy)phenyl]-1-[3-propyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]prop-2-en-1-one
SMILESCCCc1c(C(=O)C=Cc2cc(C)c(OCc3ccccc3)cc2OCc2ccccc2)sc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C36H31F3O3S/c1-3-10-30-29-17-16-28(36(37,38)39)20-34(29)43-35(30)31(40)18-15-27-19-24(2)32(41-22-25-11-6-4-7-12-25)21-33(27)42-23-26-13-8-5-9-14-26/h4-9,11-21H,3,10,22-23H2,1-2H3
InChIKeyYPKWBZYYGJOLAY-UHFFFAOYSA-N
XLogP10.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.70
LogP ≤ 510.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-dihydroxy-5-methylphenyl)-3-[3-propyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-one
CID 66884222
1-[3-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]phenyl]ethanone
CID 161096895
[3-butyl-6-(trifluoromethyl)-1-benzothiophen-2-yl] acetate
CID 174628646
N-[2-chloro-5-(trifluoromethyl)phenyl]-3-propyl-1-benzothiophene-2-carboxamide
CID 110500854
(E)-1-(2-hydroxyphenyl)-3-(4-methoxy-2-phenylmethoxyphenyl)prop-2-en-1-one
CID 15887379
(E)-1-(6-hydroxy-2,3-dimethoxy-4-phenylmethoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 134867863
2-methoxy-6-phenylmethoxy-4-(trifluoromethyl)benzamide
CID 58062859
ethyl 3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]hept-2-enoate
CID 58918021
ethyl 3-(4-oxo-7-phenylmethoxy-8-propylchromen-2-yl)prop-2-enoate
CID 54194018
tert-butyl (E)-3-(2,3-dimethyl-4-phenylmethoxyphenyl)prop-2-enoate
CID 90417960
(E)-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 58111807
1,3-bis(4-hydroxy-2-phenylmethoxyphenyl)prop-2-en-1-one
CID 139808020

Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-2,4-bis(phenylmethoxy)phenyl]-1-[3-propyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]prop-2-en-1-one?
The IUPAC name of 3-[5-methyl-2,4-bis(phenylmethoxy)phenyl]-1-[3-propyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]prop-2-en-1-one (CID 66883290) is 3-[5-methyl-2,4-bis(phenylmethoxy)phenyl]-1-[3-propyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]prop-2-en-1-one.
What is the SMILES notation for 3-[5-methyl-2,4-bis(phenylmethoxy)phenyl]-1-[3-propyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]prop-2-en-1-one?
The canonical SMILES for 3-[5-methyl-2,4-bis(phenylmethoxy)phenyl]-1-[3-propyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]prop-2-en-1-one is CCCc1c(C(=O)C=Cc2cc(C)c(OCc3ccccc3)cc2OCc2ccccc2)sc2cc(C(F)(F)F)ccc12.
What is the InChIKey of 3-[5-methyl-2,4-bis(phenylmethoxy)phenyl]-1-[3-propyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]prop-2-en-1-one?
The InChIKey is YPKWBZYYGJOLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31F3O3S/c1-3-10-30-29-17-16-28(36(37,38)39)20-34(29)43-35(30)31(40)18-15-27-19-24(2)32(41-22-25-11-6-4-7-12-25)21-33(27)42-23-26-13-8-5-9-14-26/h4-9,11-21H,3,10,22-23H2,1-2H3.
What are the key properties of 3-[5-methyl-2,4-bis(phenylmethoxy)phenyl]-1-[3-propyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]prop-2-en-1-one?
3-[5-methyl-2,4-bis(phenylmethoxy)phenyl]-1-[3-propyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]prop-2-en-1-one has a molecular weight of 600.70 g/mol, XLogP of 10.24, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-2,4-bis(phenylmethoxy)phenyl]-1-[3-propyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]prop-2-en-1-one is sourced from PubChem (CID 66883290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).