3-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxypropyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

C41H51FO5S — CID 69202901

IUPAC3-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxypropyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OCCCOC(=O)CC1=C(C)/C(=C/c2ccc(S(C)=O)cc2)c2ccc(F)cc21
InChIInChI=1S/C41H51FO5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-40(43)46-27-19-28-47-41(44)31-38-32(2)37(36-26-23-34(42)30-39(36)38)29-33-21-24-35(25-22-33)48(3)45/h8-9,11-12,14-15,21-26,29-30H,4-7,10,13,16-20,27-28,31H2,1-3H3/b9-8-,12-11-,15-14-,37-29-
InChIKeyNSOKELFHWKERIO-YZTSVKNYSA-N
MW674.92 g/mol
LogP10.35
Rot. Bonds21

About 3-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxypropyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

3-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxypropyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate (PubChem CID 69202901) has the molecular formula C41H51FO5S and a molecular weight of 674.92 g/mol. Its IUPAC name is 3-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxypropyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate.

Molecular Properties

Compound Name3-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxypropyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
PubChem CID69202901
Molecular FormulaC41H51FO5S
Molecular Weight674.92 g/mol
Exact Mass674.34
IUPAC Name3-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxypropyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OCCCOC(=O)CC1=C(C)/C(=C/c2ccc(S(C)=O)cc2)c2ccc(F)cc21
InChIInChI=1S/C41H51FO5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-40(43)46-27-19-28-47-41(44)31-38-32(2)37(36-26-23-34(42)30-39(36)38)29-33-21-24-35(25-22-33)48(3)45/h8-9,11-12,14-15,21-26,29-30H,4-7,10,13,16-20,27-28,31H2,1-3H3/b9-8-,12-11-,15-14-,37-29-
InChIKeyNSOKELFHWKERIO-YZTSVKNYSA-N
XLogP10.35
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.92
LogP ≤ 510.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxypropyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?
The IUPAC name of 3-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxypropyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate (CID 69202901) is 3-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxypropyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate.
What is the SMILES notation for 3-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxypropyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?
The canonical SMILES for 3-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxypropyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate is CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OCCCOC(=O)CC1=C(C)/C(=C/c2ccc(S(C)=O)cc2)c2ccc(F)cc21.
What is the InChIKey of 3-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxypropyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?
The InChIKey is NSOKELFHWKERIO-YZTSVKNYSA-N. The full InChI is InChI=1S/C41H51FO5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-40(43)46-27-19-28-47-41(44)31-38-32(2)37(36-26-23-34(42)30-39(36)38)29-33-21-24-35(25-22-33)48(3)45/h8-9,11-12,14-15,21-26,29-30H,4-7,10,13,16-20,27-28,31H2,1-3H3/b9-8-,12-11-,15-14-,37-29-.
What are the key properties of 3-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxypropyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?
3-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxypropyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate has a molecular weight of 674.92 g/mol, XLogP of 10.35, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxypropyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate is sourced from PubChem (CID 69202901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).