10-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]dec-4-enoic acid

C28H36O4S — CID 74060754

IUPAC10-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]dec-4-enoic acid
SMILESCOc1ccc(C2(C)CSc3cc(OC)ccc3C2CCCCCC=CCCC(=O)O)cc1
InChIInChI=1S/C28H36O4S/c1-28(21-13-15-22(31-2)16-14-21)20-33-26-19-23(32-3)17-18-24(26)25(28)11-9-7-5-4-6-8-10-12-27(29)30/h6,8,13-19,25H,4-5,7,9-12,20H2,1-3H3,(H,29,30)
InChIKeyAVMKAZWAZWHTNN-UHFFFAOYSA-N
MW468.66 g/mol
LogP7.22
Rot. Bonds12

About 10-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]dec-4-enoic acid

10-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]dec-4-enoic acid (PubChem CID 74060754) has the molecular formula C28H36O4S and a molecular weight of 468.66 g/mol. Its IUPAC name is 10-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]dec-4-enoic acid.

Molecular Properties

Compound Name10-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]dec-4-enoic acid
PubChem CID74060754
Molecular FormulaC28H36O4S
Molecular Weight468.66 g/mol
Exact Mass468.23
IUPAC Name10-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]dec-4-enoic acid
SMILESCOc1ccc(C2(C)CSc3cc(OC)ccc3C2CCCCCC=CCCC(=O)O)cc1
InChIInChI=1S/C28H36O4S/c1-28(21-13-15-22(31-2)16-14-21)20-33-26-19-23(32-3)17-18-24(26)25(28)11-9-7-5-4-6-8-10-12-27(29)30/h6,8,13-19,25H,4-5,7,9-12,20H2,1-3H3,(H,29,30)
InChIKeyAVMKAZWAZWHTNN-UHFFFAOYSA-N
XLogP7.22
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.66
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]dec-4-enoic acid?
The IUPAC name of 10-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]dec-4-enoic acid (CID 74060754) is 10-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]dec-4-enoic acid.
What is the SMILES notation for 10-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]dec-4-enoic acid?
The canonical SMILES for 10-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]dec-4-enoic acid is COc1ccc(C2(C)CSc3cc(OC)ccc3C2CCCCCC=CCCC(=O)O)cc1.
What is the InChIKey of 10-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]dec-4-enoic acid?
The InChIKey is AVMKAZWAZWHTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O4S/c1-28(21-13-15-22(31-2)16-14-21)20-33-26-19-23(32-3)17-18-24(26)25(28)11-9-7-5-4-6-8-10-12-27(29)30/h6,8,13-19,25H,4-5,7,9-12,20H2,1-3H3,(H,29,30).
What are the key properties of 10-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]dec-4-enoic acid?
10-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]dec-4-enoic acid has a molecular weight of 468.66 g/mol, XLogP of 7.22, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]dec-4-enoic acid is sourced from PubChem (CID 74060754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).