[2,2-dimethyl-4-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]thiochromen-7-yl]oxybutyl] propanoate

C30H35F3O4S — CID 153303616

IUPAC[2,2-dimethyl-4-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]thiochromen-7-yl]oxybutyl] propanoate
SMILESCCCCCc1ccc(-c2cc3ccc(OCCC(C)(C)COC(=O)CC)cc3sc2=O)c(C(F)(F)F)c1
InChIInChI=1S/C30H35F3O4S/c1-5-7-8-9-20-10-13-23(25(16-20)30(31,32)33)24-17-21-11-12-22(18-26(21)38-28(24)35)36-15-14-29(3,4)19-37-27(34)6-2/h10-13,16-18H,5-9,14-15,19H2,1-4H3
InChIKeyIUKAMQOOVRCKNY-UHFFFAOYSA-N
MW548.67 g/mol
LogP8.43
Rot. Bonds12

About [2,2-dimethyl-4-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]thiochromen-7-yl]oxybutyl] propanoate

[2,2-dimethyl-4-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]thiochromen-7-yl]oxybutyl] propanoate (PubChem CID 153303616) has the molecular formula C30H35F3O4S and a molecular weight of 548.67 g/mol. Its IUPAC name is [2,2-dimethyl-4-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]thiochromen-7-yl]oxybutyl] propanoate.

Molecular Properties

Compound Name[2,2-dimethyl-4-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]thiochromen-7-yl]oxybutyl] propanoate
PubChem CID153303616
Molecular FormulaC30H35F3O4S
Molecular Weight548.67 g/mol
Exact Mass548.22
IUPAC Name[2,2-dimethyl-4-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]thiochromen-7-yl]oxybutyl] propanoate
SMILESCCCCCc1ccc(-c2cc3ccc(OCCC(C)(C)COC(=O)CC)cc3sc2=O)c(C(F)(F)F)c1
InChIInChI=1S/C30H35F3O4S/c1-5-7-8-9-20-10-13-23(25(16-20)30(31,32)33)24-17-21-11-12-22(18-26(21)38-28(24)35)36-15-14-29(3,4)19-37-27(34)6-2/h10-13,16-18H,5-9,14-15,19H2,1-4H3
InChIKeyIUKAMQOOVRCKNY-UHFFFAOYSA-N
XLogP8.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.67
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6,7-Dimethyl-2-oxochromen-4-yl)methyl 2-ethylsulfinylbenzoate
CID 7562274
ethyl (E)-10-[(3R,4R)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)dec-8-enoate
CID 12043769
ethyl 10-[(3R,4R)-7-methoxy-3-(4-methoxyphenyl)-3-methylthiochroman-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoate
CID 12043770
ethyl 10-[(3RS,4RS)-3-ethyl-7-methoxy-3-(4-methoxyphenyl)thiochroman-4-yl]-2-(7,7,8,8,8-pentafluorooctyl)decanoate
CID 18546256
ethyl 10-[(3RS,4RS)-7-methoxy-3-(4-methoxyphenyl)-3-methylthiochroman-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoate
CID 18546296
7-[[4-Methyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydrothiochromen-4-one
CID 58438790
7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-thiochromene-3-carbaldehyde
CID 58438831
5-[2-(2,6-Dimethyl-4'-trifluoromethyl-biphenyl-4-yloxy)-1,1-dimethyl-ethyl]-thiophene-2-carboxylic acid methyl ester
CID 59355929
Ethyl 5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophene-2-carboxylate
CID 59356029
Methyl 5-[3-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]pentan-3-yl]thiophene-2-carboxylate
CID 59356038
5-[1-Allyl-1-(2,6-dimethyl-4'-trifluoromethyl-biphenyl-4-yloxymethyl)-but-3-enyl]-thiophene-2-carboxylic acid methyl ester
CID 59356046
ethyl 5-[(1R)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophene-2-carboxylate
CID 67486698

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-4-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]thiochromen-7-yl]oxybutyl] propanoate?
The IUPAC name of [2,2-dimethyl-4-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]thiochromen-7-yl]oxybutyl] propanoate (CID 153303616) is [2,2-dimethyl-4-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]thiochromen-7-yl]oxybutyl] propanoate.
What is the SMILES notation for [2,2-dimethyl-4-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]thiochromen-7-yl]oxybutyl] propanoate?
The canonical SMILES for [2,2-dimethyl-4-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]thiochromen-7-yl]oxybutyl] propanoate is CCCCCc1ccc(-c2cc3ccc(OCCC(C)(C)COC(=O)CC)cc3sc2=O)c(C(F)(F)F)c1.
What is the InChIKey of [2,2-dimethyl-4-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]thiochromen-7-yl]oxybutyl] propanoate?
The InChIKey is IUKAMQOOVRCKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3O4S/c1-5-7-8-9-20-10-13-23(25(16-20)30(31,32)33)24-17-21-11-12-22(18-26(21)38-28(24)35)36-15-14-29(3,4)19-37-27(34)6-2/h10-13,16-18H,5-9,14-15,19H2,1-4H3.
What are the key properties of [2,2-dimethyl-4-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]thiochromen-7-yl]oxybutyl] propanoate?
[2,2-dimethyl-4-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]thiochromen-7-yl]oxybutyl] propanoate has a molecular weight of 548.67 g/mol, XLogP of 8.43, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-4-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]thiochromen-7-yl]oxybutyl] propanoate is sourced from PubChem (CID 153303616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).