methyl 4-[8-methoxy-8-oxo-1-[2-(5-phenylpentoxy)phenyl]octan-3-yl]sulfanylbenzoate

C34H42O5S — CID 20764291

IUPACmethyl 4-[8-methoxy-8-oxo-1-[2-(5-phenylpentoxy)phenyl]octan-3-yl]sulfanylbenzoate
SMILESCOC(=O)CCCCC(CCc1ccccc1OCCCCCc1ccccc1)Sc1ccc(C(=O)OC)cc1
InChIInChI=1S/C34H42O5S/c1-37-33(35)19-11-9-17-30(40-31-24-21-29(22-25-31)34(36)38-2)23-20-28-16-8-10-18-32(28)39-26-12-4-7-15-27-13-5-3-6-14-27/h3,5-6,8,10,13-14,16,18,21-22,24-25,30H,4,7,9,11-12,15,17,19-20,23,26H2,1-2H3
InChIKeyKKLHOUOJJLNFLQ-UHFFFAOYSA-N
MW562.77 g/mol
LogP8.09
Rot. Bonds18

About methyl 4-[8-methoxy-8-oxo-1-[2-(5-phenylpentoxy)phenyl]octan-3-yl]sulfanylbenzoate

methyl 4-[8-methoxy-8-oxo-1-[2-(5-phenylpentoxy)phenyl]octan-3-yl]sulfanylbenzoate (PubChem CID 20764291) has the molecular formula C34H42O5S and a molecular weight of 562.77 g/mol. Its IUPAC name is methyl 4-[8-methoxy-8-oxo-1-[2-(5-phenylpentoxy)phenyl]octan-3-yl]sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 4-[8-methoxy-8-oxo-1-[2-(5-phenylpentoxy)phenyl]octan-3-yl]sulfanylbenzoate
PubChem CID20764291
Molecular FormulaC34H42O5S
Molecular Weight562.77 g/mol
Exact Mass562.28
IUPAC Namemethyl 4-[8-methoxy-8-oxo-1-[2-(5-phenylpentoxy)phenyl]octan-3-yl]sulfanylbenzoate
SMILESCOC(=O)CCCCC(CCc1ccccc1OCCCCCc1ccccc1)Sc1ccc(C(=O)OC)cc1
InChIInChI=1S/C34H42O5S/c1-37-33(35)19-11-9-17-30(40-31-24-21-29(22-25-31)34(36)38-2)23-20-28-16-8-10-18-32(28)39-26-12-4-7-15-27-13-5-3-6-14-27/h3,5-6,8,10,13-14,16,18,21-22,24-25,30H,4,7,9,11-12,15,17,19-20,23,26H2,1-2H3
InChIKeyKKLHOUOJJLNFLQ-UHFFFAOYSA-N
XLogP8.09
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.77
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[8-methoxy-8-oxo-1-[2-(5-phenylpentoxy)phenyl]octan-3-yl]sulfanylbenzoate with MolForge

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Related Compounds

3-(Benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenyl-1-propanone
CID 3135155
1-(4-Ethoxyphenyl)-3-[4-(methylthio)phenyl]-2-propen-1-one
CID 5378514
BAY-x-7195
CID 6442328
2-(4-Methylsulfanylphenyl)chromen-4-one
CID 3245800
3-[2-[2-[(4-Fluorophenyl)methoxy]-5-methylsulfanylphenyl]cyclopenten-1-yl]benzoic acid
CID 10151282
3-[2-[5-(Methylthio)-2-(phenylmethoxy)phenyl]-1-cyclopenten-1-yl]benzoic acid
CID 10194556
3-{2-[5-methylsulfonyl-2-(benzyloxy)-phenyl]-cyclopent-1-enyl}-benzoic Acid
CID 10216958
3-[2-[2-[(2,4-Difluorophenyl)methoxy]-5-methylsulfanylphenyl]cyclopenten-1-yl]benzoic acid
CID 10288374
3-(4-Methoxyphenyl)-3-(4-methylphenyl)sulfonyl-1-phenyl-1-propanone
CID 2884084
Acetic acid 2-[4-(4-methanesulfonyl-phenyl)-2-oxo-2,5-dihydro-furan-3-yl]-phenyl ester
CID 10406946
6-(4-Ethoxy-phenyl)-3-(4-methanesulfonyl-phenyl)-4-phenyl-pyran-2-one
CID 11213001
7-Benzylsulfanyl-3,4-dimethylchromen-2-one
CID 11843153

Frequently Asked Questions

What is the IUPAC name of methyl 4-[8-methoxy-8-oxo-1-[2-(5-phenylpentoxy)phenyl]octan-3-yl]sulfanylbenzoate?
The IUPAC name of methyl 4-[8-methoxy-8-oxo-1-[2-(5-phenylpentoxy)phenyl]octan-3-yl]sulfanylbenzoate (CID 20764291) is methyl 4-[8-methoxy-8-oxo-1-[2-(5-phenylpentoxy)phenyl]octan-3-yl]sulfanylbenzoate.
What is the SMILES notation for methyl 4-[8-methoxy-8-oxo-1-[2-(5-phenylpentoxy)phenyl]octan-3-yl]sulfanylbenzoate?
The canonical SMILES for methyl 4-[8-methoxy-8-oxo-1-[2-(5-phenylpentoxy)phenyl]octan-3-yl]sulfanylbenzoate is COC(=O)CCCCC(CCc1ccccc1OCCCCCc1ccccc1)Sc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[8-methoxy-8-oxo-1-[2-(5-phenylpentoxy)phenyl]octan-3-yl]sulfanylbenzoate?
The InChIKey is KKLHOUOJJLNFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42O5S/c1-37-33(35)19-11-9-17-30(40-31-24-21-29(22-25-31)34(36)38-2)23-20-28-16-8-10-18-32(28)39-26-12-4-7-15-27-13-5-3-6-14-27/h3,5-6,8,10,13-14,16,18,21-22,24-25,30H,4,7,9,11-12,15,17,19-20,23,26H2,1-2H3.
What are the key properties of methyl 4-[8-methoxy-8-oxo-1-[2-(5-phenylpentoxy)phenyl]octan-3-yl]sulfanylbenzoate?
methyl 4-[8-methoxy-8-oxo-1-[2-(5-phenylpentoxy)phenyl]octan-3-yl]sulfanylbenzoate has a molecular weight of 562.77 g/mol, XLogP of 8.09, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[8-methoxy-8-oxo-1-[2-(5-phenylpentoxy)phenyl]octan-3-yl]sulfanylbenzoate is sourced from PubChem (CID 20764291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).