7-[(1R,2S,3E,5Z)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]deca-3,5-dien-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid

C38H37F3O8S — CID 6913104

IUPAC7-[(1R,2S,3E,5Z)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]deca-3,5-dien-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid
SMILESCCCc1c(OCCCC/C=C\C=C\[C@H](Sc2ccc3c(=O)cc(C(=O)O)oc3c2)[C@H](O)c2cccc(C(F)(F)F)c2)ccc(C(C)=O)c1O
InChIInChI=1S/C38H37F3O8S/c1-3-11-29-31(18-17-27(23(2)42)36(29)45)48-19-9-7-5-4-6-8-14-34(35(44)24-12-10-13-25(20-24)38(39,40)41)50-26-15-16-28-30(43)22-33(37(46)47)49-32(28)21-26/h4,6,8,10,12-18,20-22,34-35,44-45H,3,5,7,9,11,19H2,1-2H3,(H,46,47)/b6-4-,14-8+/t34-,35+/m0/s1
InChIKeyIXJCHVMUTFCRBH-SDUHDBOFSA-N
MW710.77 g/mol
LogP8.93
Rot. Bonds16

About 7-[(1R,2S,3E,5Z)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]deca-3,5-dien-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid

7-[(1R,2S,3E,5Z)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]deca-3,5-dien-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid (PubChem CID 6913104) has the molecular formula C38H37F3O8S and a molecular weight of 710.77 g/mol. Its IUPAC name is 7-[(1R,2S,3E,5Z)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]deca-3,5-dien-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid.

Molecular Properties

Compound Name7-[(1R,2S,3E,5Z)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]deca-3,5-dien-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid
PubChem CID6913104
Molecular FormulaC38H37F3O8S
Molecular Weight710.77 g/mol
Exact Mass710.22
IUPAC Name7-[(1R,2S,3E,5Z)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]deca-3,5-dien-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid
SMILESCCCc1c(OCCCC/C=C\C=C\[C@H](Sc2ccc3c(=O)cc(C(=O)O)oc3c2)[C@H](O)c2cccc(C(F)(F)F)c2)ccc(C(C)=O)c1O
InChIInChI=1S/C38H37F3O8S/c1-3-11-29-31(18-17-27(23(2)42)36(29)45)48-19-9-7-5-4-6-8-14-34(35(44)24-12-10-13-25(20-24)38(39,40)41)50-26-15-16-28-30(43)22-33(37(46)47)49-32(28)21-26/h4,6,8,10,12-18,20-22,34-35,44-45H,3,5,7,9,11,19H2,1-2H3,(H,46,47)/b6-4-,14-8+/t34-,35+/m0/s1
InChIKeyIXJCHVMUTFCRBH-SDUHDBOFSA-N
XLogP8.93
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.77
LogP ≤ 58.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(6-Acetyl-3-(3-(4-acetyl-3-hydroxy-2-propylphenylthio)propoxy)-2-propylphenoxy)butyric acid
CID 9893228
Cgp 45715A
CID 23663990
(3R,4S)-4-{4-[3-(4-Acetyl-3-hydroxy-2-propyl-phenoxy)-propylsulfanyl]-phenyl}-4-hydroxy-3-methyl-butyric acid
CID 6917955
7-[(2E,4E,6Z,9E)-(R)-1-((R)-4-Carboxy-1-hydroxy-butyl)-pentadeca-2,4,6,9-tetraenylsulfanyl]-4-oxo-4H-chromene-2-carboxylic acid
CID 44274381
sodium (3S)-4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-4-hydroxy-3-methylbutanoate
CID 44286705
3-[1-[4-[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]-4-phenylbutyl]sulfanylpropanoic acid
CID 19382494
L 649923
CID 102056003
6-Acetyl-7-[3-(4-acetyl-3-hydroxy-2-propyl-phenoxymethyl)-benzyloxy]-chroman-2-carboxylic acid
CID 14541261
2-[2,6-dimethyl-4-[[(2Z)-3-oxo-2-[[4-(trifluoromethylsulfanyl)phenyl]methylidene]-1-benzofuran-6-yl]oxymethyl]phenoxy]-2-methylpropanoic acid
CID 164614033
2-[2,6-dimethyl-4-[[(2Z)-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxymethyl]phenoxy]-2-methylpropanoic acid
CID 164619086
4-[4-[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-2-fluorophenyl]-4-oxobutanoic acid
CID 14601415
2-[4-[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]acetic acid
CID 19361970

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2S,3E,5Z)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]deca-3,5-dien-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid?
The IUPAC name of 7-[(1R,2S,3E,5Z)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]deca-3,5-dien-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid (CID 6913104) is 7-[(1R,2S,3E,5Z)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]deca-3,5-dien-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid.
What is the SMILES notation for 7-[(1R,2S,3E,5Z)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]deca-3,5-dien-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid?
The canonical SMILES for 7-[(1R,2S,3E,5Z)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]deca-3,5-dien-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid is CCCc1c(OCCCC/C=C\C=C\[C@H](Sc2ccc3c(=O)cc(C(=O)O)oc3c2)[C@H](O)c2cccc(C(F)(F)F)c2)ccc(C(C)=O)c1O.
What is the InChIKey of 7-[(1R,2S,3E,5Z)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]deca-3,5-dien-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid?
The InChIKey is IXJCHVMUTFCRBH-SDUHDBOFSA-N. The full InChI is InChI=1S/C38H37F3O8S/c1-3-11-29-31(18-17-27(23(2)42)36(29)45)48-19-9-7-5-4-6-8-14-34(35(44)24-12-10-13-25(20-24)38(39,40)41)50-26-15-16-28-30(43)22-33(37(46)47)49-32(28)21-26/h4,6,8,10,12-18,20-22,34-35,44-45H,3,5,7,9,11,19H2,1-2H3,(H,46,47)/b6-4-,14-8+/t34-,35+/m0/s1.
What are the key properties of 7-[(1R,2S,3E,5Z)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]deca-3,5-dien-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid?
7-[(1R,2S,3E,5Z)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]deca-3,5-dien-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid has a molecular weight of 710.77 g/mol, XLogP of 8.93, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2S,3E,5Z)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-hydroxy-1-[3-(trifluoromethyl)phenyl]deca-3,5-dien-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid is sourced from PubChem (CID 6913104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).