methyl 7-[(1S)-1-hydroxy-4-(4-nonylphenyl)-1-[3-(trifluoromethyl)phenyl]but-2-en-2-yl]sulfanyl-4-oxochromene-2-carboxylate

C37H39F3O5S — CID 70418547

IUPACmethyl 7-[(1S)-1-hydroxy-4-(4-nonylphenyl)-1-[3-(trifluoromethyl)phenyl]but-2-en-2-yl]sulfanyl-4-oxochromene-2-carboxylate
SMILESCCCCCCCCCc1ccc(CC=C(Sc2ccc3c(=O)cc(C(=O)OC)oc3c2)[C@@H](O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C37H39F3O5S/c1-3-4-5-6-7-8-9-11-25-14-16-26(17-15-25)18-21-34(35(42)27-12-10-13-28(22-27)37(38,39)40)46-29-19-20-30-31(41)24-33(36(43)44-2)45-32(30)23-29/h10,12-17,19-24,35,42H,3-9,11,18H2,1-2H3/t35-/m0/s1
InChIKeyCPBHXVSKMBBLTC-DHUJRADRSA-N
MW652.78 g/mol
LogP9.84
Rot. Bonds15

About methyl 7-[(1S)-1-hydroxy-4-(4-nonylphenyl)-1-[3-(trifluoromethyl)phenyl]but-2-en-2-yl]sulfanyl-4-oxochromene-2-carboxylate

methyl 7-[(1S)-1-hydroxy-4-(4-nonylphenyl)-1-[3-(trifluoromethyl)phenyl]but-2-en-2-yl]sulfanyl-4-oxochromene-2-carboxylate (PubChem CID 70418547) has the molecular formula C37H39F3O5S and a molecular weight of 652.78 g/mol. Its IUPAC name is methyl 7-[(1S)-1-hydroxy-4-(4-nonylphenyl)-1-[3-(trifluoromethyl)phenyl]but-2-en-2-yl]sulfanyl-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-[(1S)-1-hydroxy-4-(4-nonylphenyl)-1-[3-(trifluoromethyl)phenyl]but-2-en-2-yl]sulfanyl-4-oxochromene-2-carboxylate
PubChem CID70418547
Molecular FormulaC37H39F3O5S
Molecular Weight652.78 g/mol
Exact Mass652.25
IUPAC Namemethyl 7-[(1S)-1-hydroxy-4-(4-nonylphenyl)-1-[3-(trifluoromethyl)phenyl]but-2-en-2-yl]sulfanyl-4-oxochromene-2-carboxylate
SMILESCCCCCCCCCc1ccc(CC=C(Sc2ccc3c(=O)cc(C(=O)OC)oc3c2)[C@@H](O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C37H39F3O5S/c1-3-4-5-6-7-8-9-11-25-14-16-26(17-15-25)18-21-34(35(42)27-12-10-13-28(22-27)37(38,39)40)46-29-19-20-30-31(41)24-33(36(43)44-2)45-32(30)23-29/h10,12-17,19-24,35,42H,3-9,11,18H2,1-2H3/t35-/m0/s1
InChIKeyCPBHXVSKMBBLTC-DHUJRADRSA-N
XLogP9.84
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.78
LogP ≤ 59.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 7-[(1S)-1-hydroxy-4-(4-nonylphenyl)-1-[3-(trifluoromethyl)phenyl]but-2-en-2-yl]sulfanyl-4-oxochromene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 7-[(5S)-5-hydroxyicos-6-en-6-yl]sulfanyl-4-oxochromene-2-carboxylate
CID 70418070
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
methyl 7-[(2S)-4-chloro-2-hydroxy-1-(2-nonylphenyl)butan-2-yl]sulfanyl-4-oxochromene-2-carboxylate
CID 70420370
7-[(2S)-2-hydroxy-1-(4-nonylphenyl)pentan-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid
CID 70418544
7-[(2R)-2-hydroxy-1-(3-nonylphenyl)hexan-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid
CID 70418362
N-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]-4-oxochromene-2-carboxamide;hydrochloride
CID 119056801
methyl 7-methoxy-4-oxochromene-2-carboxylate
CID 739444
1-(4-hexylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 27255794
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
2-methylpropyl 8-[(4-hexylbenzoyl)amino]-4-oxochromene-2-carboxylate
CID 139926808
ethyl 2-[1-[3-(trifluoromethyl)phenyl]ethylamino]propanoate
CID 61498388
N-[1-[3-(trifluoromethyl)phenyl]ethyl]pentanamide
CID 78778424

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1S)-1-hydroxy-4-(4-nonylphenyl)-1-[3-(trifluoromethyl)phenyl]but-2-en-2-yl]sulfanyl-4-oxochromene-2-carboxylate?
The IUPAC name of methyl 7-[(1S)-1-hydroxy-4-(4-nonylphenyl)-1-[3-(trifluoromethyl)phenyl]but-2-en-2-yl]sulfanyl-4-oxochromene-2-carboxylate (CID 70418547) is methyl 7-[(1S)-1-hydroxy-4-(4-nonylphenyl)-1-[3-(trifluoromethyl)phenyl]but-2-en-2-yl]sulfanyl-4-oxochromene-2-carboxylate.
What is the SMILES notation for methyl 7-[(1S)-1-hydroxy-4-(4-nonylphenyl)-1-[3-(trifluoromethyl)phenyl]but-2-en-2-yl]sulfanyl-4-oxochromene-2-carboxylate?
The canonical SMILES for methyl 7-[(1S)-1-hydroxy-4-(4-nonylphenyl)-1-[3-(trifluoromethyl)phenyl]but-2-en-2-yl]sulfanyl-4-oxochromene-2-carboxylate is CCCCCCCCCc1ccc(CC=C(Sc2ccc3c(=O)cc(C(=O)OC)oc3c2)[C@@H](O)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of methyl 7-[(1S)-1-hydroxy-4-(4-nonylphenyl)-1-[3-(trifluoromethyl)phenyl]but-2-en-2-yl]sulfanyl-4-oxochromene-2-carboxylate?
The InChIKey is CPBHXVSKMBBLTC-DHUJRADRSA-N. The full InChI is InChI=1S/C37H39F3O5S/c1-3-4-5-6-7-8-9-11-25-14-16-26(17-15-25)18-21-34(35(42)27-12-10-13-28(22-27)37(38,39)40)46-29-19-20-30-31(41)24-33(36(43)44-2)45-32(30)23-29/h10,12-17,19-24,35,42H,3-9,11,18H2,1-2H3/t35-/m0/s1.
What are the key properties of methyl 7-[(1S)-1-hydroxy-4-(4-nonylphenyl)-1-[3-(trifluoromethyl)phenyl]but-2-en-2-yl]sulfanyl-4-oxochromene-2-carboxylate?
methyl 7-[(1S)-1-hydroxy-4-(4-nonylphenyl)-1-[3-(trifluoromethyl)phenyl]but-2-en-2-yl]sulfanyl-4-oxochromene-2-carboxylate has a molecular weight of 652.78 g/mol, XLogP of 9.84, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1S)-1-hydroxy-4-(4-nonylphenyl)-1-[3-(trifluoromethyl)phenyl]but-2-en-2-yl]sulfanyl-4-oxochromene-2-carboxylate is sourced from PubChem (CID 70418547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).