4-[3-hydroxy-3-[8-(2-methoxyethoxy)-4,4-dimethylthiochromen-6-yl]prop-1-ynyl]benzoic acid

C24H24O5S — CID 11304803

IUPAC4-[3-hydroxy-3-[8-(2-methoxyethoxy)-4,4-dimethylthiochromen-6-yl]prop-1-ynyl]benzoic acid
SMILESCOCCOc1cc(C(O)C#Cc2ccc(C(=O)O)cc2)cc2c1SC=CC2(C)C
InChIInChI=1S/C24H24O5S/c1-24(2)10-13-30-22-19(24)14-18(15-21(22)29-12-11-28-3)20(25)9-6-16-4-7-17(8-5-16)23(26)27/h4-5,7-8,10,13-15,20,25H,11-12H2,1-3H3,(H,26,27)
InChIKeyXLVYWWXUPIWOAP-UHFFFAOYSA-N
MW424.52 g/mol
LogP4.39
Rot. Bonds6

About 4-[3-hydroxy-3-[8-(2-methoxyethoxy)-4,4-dimethylthiochromen-6-yl]prop-1-ynyl]benzoic acid

4-[3-hydroxy-3-[8-(2-methoxyethoxy)-4,4-dimethylthiochromen-6-yl]prop-1-ynyl]benzoic acid (PubChem CID 11304803) has the molecular formula C24H24O5S and a molecular weight of 424.52 g/mol. Its IUPAC name is 4-[3-hydroxy-3-[8-(2-methoxyethoxy)-4,4-dimethylthiochromen-6-yl]prop-1-ynyl]benzoic acid.

Molecular Properties

Compound Name4-[3-hydroxy-3-[8-(2-methoxyethoxy)-4,4-dimethylthiochromen-6-yl]prop-1-ynyl]benzoic acid
PubChem CID11304803
Molecular FormulaC24H24O5S
Molecular Weight424.52 g/mol
Exact Mass424.13
IUPAC Name4-[3-hydroxy-3-[8-(2-methoxyethoxy)-4,4-dimethylthiochromen-6-yl]prop-1-ynyl]benzoic acid
SMILESCOCCOc1cc(C(O)C#Cc2ccc(C(=O)O)cc2)cc2c1SC=CC2(C)C
InChIInChI=1S/C24H24O5S/c1-24(2)10-13-30-22-19(24)14-18(15-21(22)29-12-11-28-3)20(25)9-6-16-4-7-17(8-5-16)23(26)27/h4-5,7-8,10,13-15,20,25H,11-12H2,1-3H3,(H,26,27)
InChIKeyXLVYWWXUPIWOAP-UHFFFAOYSA-N
XLogP4.39
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(3R)-3-[4-(2-ethoxyethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]benzoic acid
CID 11751309
4-[3-[4-(1-adamantyl)-3-(2-methoxyethoxymethoxy)phenyl]-3-hydroxyprop-1-ynyl]benzoic acid
CID 67584306
4-[3-hydroxy-3-[5-[4-(methoxymethyl)phenyl]-8,8-dimethyl-7H-naphthalen-2-yl]prop-1-ynyl]benzoic acid
CID 69073874
3-(2-methoxyethoxy)-4-methylsulfanylbenzoic acid
CID 23204630
4-(1-hydroxy-3-phenylprop-2-ynyl)benzoic acid
CID 19705966
4-[3-[4-[4-(dimethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]benzoic acid
CID 67020688
4-[3-[4-[4-(2-carboxyethyl)piperazin-1-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]benzoic acid
CID 67020865
4-[3-[4-[[4-(dimethylamino)phenyl]methyl-methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]benzoic acid
CID 10052538
5-[3-[4-(2-ethoxyethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]thiophene-3-carboxylic acid
CID 11305625
methyl 4-[3-(3-tert-butyl-4-hexoxyphenyl)-3-hydroxyprop-1-ynyl]benzoate
CID 22619461
4-(2-methoxyethoxy)-3-methylbenzoic acid
CID 58551370
4-[3-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-7-yl]-3-hydroxyprop-1-ynyl]benzoic acid
CID 56988064

Frequently Asked Questions

What is the IUPAC name of 4-[3-hydroxy-3-[8-(2-methoxyethoxy)-4,4-dimethylthiochromen-6-yl]prop-1-ynyl]benzoic acid?
The IUPAC name of 4-[3-hydroxy-3-[8-(2-methoxyethoxy)-4,4-dimethylthiochromen-6-yl]prop-1-ynyl]benzoic acid (CID 11304803) is 4-[3-hydroxy-3-[8-(2-methoxyethoxy)-4,4-dimethylthiochromen-6-yl]prop-1-ynyl]benzoic acid.
What is the SMILES notation for 4-[3-hydroxy-3-[8-(2-methoxyethoxy)-4,4-dimethylthiochromen-6-yl]prop-1-ynyl]benzoic acid?
The canonical SMILES for 4-[3-hydroxy-3-[8-(2-methoxyethoxy)-4,4-dimethylthiochromen-6-yl]prop-1-ynyl]benzoic acid is COCCOc1cc(C(O)C#Cc2ccc(C(=O)O)cc2)cc2c1SC=CC2(C)C.
What is the InChIKey of 4-[3-hydroxy-3-[8-(2-methoxyethoxy)-4,4-dimethylthiochromen-6-yl]prop-1-ynyl]benzoic acid?
The InChIKey is XLVYWWXUPIWOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O5S/c1-24(2)10-13-30-22-19(24)14-18(15-21(22)29-12-11-28-3)20(25)9-6-16-4-7-17(8-5-16)23(26)27/h4-5,7-8,10,13-15,20,25H,11-12H2,1-3H3,(H,26,27).
What are the key properties of 4-[3-hydroxy-3-[8-(2-methoxyethoxy)-4,4-dimethylthiochromen-6-yl]prop-1-ynyl]benzoic acid?
4-[3-hydroxy-3-[8-(2-methoxyethoxy)-4,4-dimethylthiochromen-6-yl]prop-1-ynyl]benzoic acid has a molecular weight of 424.52 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-hydroxy-3-[8-(2-methoxyethoxy)-4,4-dimethylthiochromen-6-yl]prop-1-ynyl]benzoic acid is sourced from PubChem (CID 11304803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).