7-[(1S,2R)-1-hydroxy-4-(3-nonylphenyl)-1-[3-(trifluoromethyl)phenyl]but-3-en-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid

C36H37F3O5S — CID 54203528

IUPAC7-[(1S,2R)-1-hydroxy-4-(3-nonylphenyl)-1-[3-(trifluoromethyl)phenyl]but-3-en-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid
SMILESCCCCCCCCCc1cccc(C=C[C@@H](Sc2ccc3c(=O)cc(C(=O)O)oc3c2)[C@@H](O)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C36H37F3O5S/c1-2-3-4-5-6-7-8-11-24-12-9-13-25(20-24)16-19-33(34(41)26-14-10-15-27(21-26)36(37,38)39)45-28-17-18-29-30(40)23-32(35(42)43)44-31(29)22-28/h9-10,12-23,33-34,41H,2-8,11H2,1H3,(H,42,43)/t33-,34+/m1/s1
InChIKeyPQWZWGMRDKWYLB-NOCHOARKSA-N
MW638.75 g/mol
LogP9.71
Rot. Bonds15

About 7-[(1S,2R)-1-hydroxy-4-(3-nonylphenyl)-1-[3-(trifluoromethyl)phenyl]but-3-en-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid

7-[(1S,2R)-1-hydroxy-4-(3-nonylphenyl)-1-[3-(trifluoromethyl)phenyl]but-3-en-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid (PubChem CID 54203528) has the molecular formula C36H37F3O5S and a molecular weight of 638.75 g/mol. Its IUPAC name is 7-[(1S,2R)-1-hydroxy-4-(3-nonylphenyl)-1-[3-(trifluoromethyl)phenyl]but-3-en-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid.

Molecular Properties

Compound Name7-[(1S,2R)-1-hydroxy-4-(3-nonylphenyl)-1-[3-(trifluoromethyl)phenyl]but-3-en-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid
PubChem CID54203528
Molecular FormulaC36H37F3O5S
Molecular Weight638.75 g/mol
Exact Mass638.23
IUPAC Name7-[(1S,2R)-1-hydroxy-4-(3-nonylphenyl)-1-[3-(trifluoromethyl)phenyl]but-3-en-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid
SMILESCCCCCCCCCc1cccc(C=C[C@@H](Sc2ccc3c(=O)cc(C(=O)O)oc3c2)[C@@H](O)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C36H37F3O5S/c1-2-3-4-5-6-7-8-11-24-12-9-13-25(20-24)16-19-33(34(41)26-14-10-15-27(21-26)36(37,38)39)45-28-17-18-29-30(40)23-32(35(42)43)44-31(29)22-28/h9-10,12-23,33-34,41H,2-8,11H2,1H3,(H,42,43)/t33-,34+/m1/s1
InChIKeyPQWZWGMRDKWYLB-NOCHOARKSA-N
XLogP9.71
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.75
LogP ≤ 59.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 7-[(1S,2S)-1-hydroxy-4-(3-nonylphenyl)-1-[3-(trifluoromethyl)phenyl]but-3-en-2-yl]sulfanyl-2-methoxyquinoline-3-carboxylate
CID 70417822
methyl 7-[(1S)-1-hydroxy-4-(4-nonylphenyl)-1-[3-(trifluoromethyl)phenyl]but-2-en-2-yl]sulfanyl-4-oxochromene-2-carboxylate
CID 70418547
7-[(2R)-2-hydroxy-1-(3-nonylphenyl)hexan-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid
CID 70418362
7-[(2S)-2-hydroxy-1-(4-nonylphenyl)pentan-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid
CID 70418544
3-(3-tridecylphenyl)prop-2-enoic acid
CID 139730264
disodium;7-[(E)-7-carboxy-4-hydroxy-1-(4-octylphenyl)hept-1-en-3-yl]sulfanyl-4-oxo-8-propylchromene-2-carboxylic acid;hydride
CID 173402197
7-[(1R,2S)-10-(4-acetyl-3-hydroxy-2-propylphenoxy)-1-(5-carboxyfuran-2-yl)-1-hydroxydeca-3,5-dien-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid
CID 57256248
7-[(5R,6S)-14-(4-acetyl-3-hydroxy-2-propylphenoxy)-1,1,1,2,2-pentafluoro-5-hydroxytetradeca-7,9-dien-6-yl]sulfanyl-4-oxochromene-2-carboxylic acid
CID 57263632
N-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]-4-oxochromene-2-carboxamide;hydrochloride
CID 119056801
7-decylchromen-4-one
CID 143676648
4-hydroxy-2,3-dimethyl-4-[3-(trifluoromethyl)phenyl]butanoic acid
CID 79414458
(E)-3-[3-(trifluoromethyl)phenyl]-N,N-di(undecyl)prop-2-enamide
CID 5353243

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2R)-1-hydroxy-4-(3-nonylphenyl)-1-[3-(trifluoromethyl)phenyl]but-3-en-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid?
The IUPAC name of 7-[(1S,2R)-1-hydroxy-4-(3-nonylphenyl)-1-[3-(trifluoromethyl)phenyl]but-3-en-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid (CID 54203528) is 7-[(1S,2R)-1-hydroxy-4-(3-nonylphenyl)-1-[3-(trifluoromethyl)phenyl]but-3-en-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid.
What is the SMILES notation for 7-[(1S,2R)-1-hydroxy-4-(3-nonylphenyl)-1-[3-(trifluoromethyl)phenyl]but-3-en-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid?
The canonical SMILES for 7-[(1S,2R)-1-hydroxy-4-(3-nonylphenyl)-1-[3-(trifluoromethyl)phenyl]but-3-en-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid is CCCCCCCCCc1cccc(C=C[C@@H](Sc2ccc3c(=O)cc(C(=O)O)oc3c2)[C@@H](O)c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 7-[(1S,2R)-1-hydroxy-4-(3-nonylphenyl)-1-[3-(trifluoromethyl)phenyl]but-3-en-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid?
The InChIKey is PQWZWGMRDKWYLB-NOCHOARKSA-N. The full InChI is InChI=1S/C36H37F3O5S/c1-2-3-4-5-6-7-8-11-24-12-9-13-25(20-24)16-19-33(34(41)26-14-10-15-27(21-26)36(37,38)39)45-28-17-18-29-30(40)23-32(35(42)43)44-31(29)22-28/h9-10,12-23,33-34,41H,2-8,11H2,1H3,(H,42,43)/t33-,34+/m1/s1.
What are the key properties of 7-[(1S,2R)-1-hydroxy-4-(3-nonylphenyl)-1-[3-(trifluoromethyl)phenyl]but-3-en-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid?
7-[(1S,2R)-1-hydroxy-4-(3-nonylphenyl)-1-[3-(trifluoromethyl)phenyl]but-3-en-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid has a molecular weight of 638.75 g/mol, XLogP of 9.71, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2R)-1-hydroxy-4-(3-nonylphenyl)-1-[3-(trifluoromethyl)phenyl]but-3-en-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid is sourced from PubChem (CID 54203528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).