[2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate

C48H63FO4S — CID 89023154

IUPAC[2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
SMILESCC1=C(CC(=O)Oc2cc(C)c3c(c2C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O3)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1
InChIInChI=1S/C48H63FO4S/c1-31(2)13-10-14-32(3)15-11-16-33(4)17-12-25-48(8)26-24-40-36(7)45(27-34(5)47(40)53-48)52-46(50)30-43-35(6)42(41-23-20-38(49)29-44(41)43)28-37-18-21-39(22-19-37)54(9)51/h18-23,27-29,31-33H,10-17,24-26,30H2,1-9H3/b42-28-
InChIKeyYMXTXOOSFSPTKE-RKMIRMFUSA-N
MW755.09 g/mol
LogP13.03
Rot. Bonds17

About [2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate

[2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate (PubChem CID 89023154) has the molecular formula C48H63FO4S and a molecular weight of 755.09 g/mol. Its IUPAC name is [2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate.

Molecular Properties

Compound Name[2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
PubChem CID89023154
Molecular FormulaC48H63FO4S
Molecular Weight755.09 g/mol
Exact Mass754.44
IUPAC Name[2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
SMILESCC1=C(CC(=O)Oc2cc(C)c3c(c2C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O3)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1
InChIInChI=1S/C48H63FO4S/c1-31(2)13-10-14-32(3)15-11-16-33(4)17-12-25-48(8)26-24-40-36(7)45(27-34(5)47(40)53-48)52-46(50)30-43-35(6)42(41-23-20-38(49)29-44(41)43)28-37-18-21-39(22-19-37)54(9)51/h18-23,27-29,31-33H,10-17,24-26,30H2,1-9H3/b42-28-
InChIKeyYMXTXOOSFSPTKE-RKMIRMFUSA-N
XLogP13.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.09
LogP ≤ 513.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate?
The IUPAC name of [2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate (CID 89023154) is [2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate.
What is the SMILES notation for [2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate?
The canonical SMILES for [2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate is CC1=C(CC(=O)Oc2cc(C)c3c(c2C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O3)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1.
What is the InChIKey of [2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate?
The InChIKey is YMXTXOOSFSPTKE-RKMIRMFUSA-N. The full InChI is InChI=1S/C48H63FO4S/c1-31(2)13-10-14-32(3)15-11-16-33(4)17-12-25-48(8)26-24-40-36(7)45(27-34(5)47(40)53-48)52-46(50)30-43-35(6)42(41-23-20-38(49)29-44(41)43)28-37-18-21-39(22-19-37)54(9)51/h18-23,27-29,31-33H,10-17,24-26,30H2,1-9H3/b42-28-.
What are the key properties of [2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate?
[2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate has a molecular weight of 755.09 g/mol, XLogP of 13.03, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate is sourced from PubChem (CID 89023154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).