4-[1-fluoro-2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)prop-1-enyl]-3-methoxybenzoic acid

C23H25FO3S — CID 54168161

IUPAC4-[1-fluoro-2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)prop-1-enyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1C(F)=C(C)c1cc2c(cc1C)SCCC2(C)C
InChIInChI=1S/C23H25FO3S/c1-13-10-20-18(23(3,4)8-9-28-20)12-17(13)14(2)21(24)16-7-6-15(22(25)26)11-19(16)27-5/h6-7,10-12H,8-9H2,1-5H3,(H,25,26)
InChIKeyOTCILQPVYHJGQG-UHFFFAOYSA-N
MW400.52 g/mol
LogP6.33
Rot. Bonds4

About 4-[1-fluoro-2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)prop-1-enyl]-3-methoxybenzoic acid

4-[1-fluoro-2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)prop-1-enyl]-3-methoxybenzoic acid (PubChem CID 54168161) has the molecular formula C23H25FO3S and a molecular weight of 400.52 g/mol. Its IUPAC name is 4-[1-fluoro-2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)prop-1-enyl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[1-fluoro-2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)prop-1-enyl]-3-methoxybenzoic acid
PubChem CID54168161
Molecular FormulaC23H25FO3S
Molecular Weight400.52 g/mol
Exact Mass400.15
IUPAC Name4-[1-fluoro-2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)prop-1-enyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1C(F)=C(C)c1cc2c(cc1C)SCCC2(C)C
InChIInChI=1S/C23H25FO3S/c1-13-10-20-18(23(3,4)8-9-28-20)12-17(13)14(2)21(24)16-7-6-15(22(25)26)11-19(16)27-5/h6-7,10-12H,8-9H2,1-5H3,(H,25,26)
InChIKeyOTCILQPVYHJGQG-UHFFFAOYSA-N
XLogP6.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-fluoro-2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)prop-1-enyl]-3-methoxybenzoic acid?
The IUPAC name of 4-[1-fluoro-2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)prop-1-enyl]-3-methoxybenzoic acid (CID 54168161) is 4-[1-fluoro-2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)prop-1-enyl]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[1-fluoro-2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)prop-1-enyl]-3-methoxybenzoic acid?
The canonical SMILES for 4-[1-fluoro-2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)prop-1-enyl]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1C(F)=C(C)c1cc2c(cc1C)SCCC2(C)C.
What is the InChIKey of 4-[1-fluoro-2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)prop-1-enyl]-3-methoxybenzoic acid?
The InChIKey is OTCILQPVYHJGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FO3S/c1-13-10-20-18(23(3,4)8-9-28-20)12-17(13)14(2)21(24)16-7-6-15(22(25)26)11-19(16)27-5/h6-7,10-12H,8-9H2,1-5H3,(H,25,26).
What are the key properties of 4-[1-fluoro-2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)prop-1-enyl]-3-methoxybenzoic acid?
4-[1-fluoro-2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)prop-1-enyl]-3-methoxybenzoic acid has a molecular weight of 400.52 g/mol, XLogP of 6.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-fluoro-2-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)prop-1-enyl]-3-methoxybenzoic acid is sourced from PubChem (CID 54168161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).