7-[2-hydroxy-3-(thiophen-2-ylmethoxy)propoxy]-4-methylchromen-2-one

C18H18O5S — CID 109413306

IUPAC7-[2-hydroxy-3-(thiophen-2-ylmethoxy)propoxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OCC(O)COCc3cccs3)ccc12
InChIInChI=1S/C18H18O5S/c1-12-7-18(20)23-17-8-14(4-5-16(12)17)22-10-13(19)9-21-11-15-3-2-6-24-15/h2-8,13,19H,9-11H2,1H3
InChIKeySRTFAEBNCPQQBF-UHFFFAOYSA-N
MW346.40 g/mol
LogP3.12
Rot. Bonds7

About 7-[2-hydroxy-3-(thiophen-2-ylmethoxy)propoxy]-4-methylchromen-2-one

7-[2-hydroxy-3-(thiophen-2-ylmethoxy)propoxy]-4-methylchromen-2-one (PubChem CID 109413306) has the molecular formula C18H18O5S and a molecular weight of 346.40 g/mol. Its IUPAC name is 7-[2-hydroxy-3-(thiophen-2-ylmethoxy)propoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[2-hydroxy-3-(thiophen-2-ylmethoxy)propoxy]-4-methylchromen-2-one
PubChem CID109413306
Molecular FormulaC18H18O5S
Molecular Weight346.40 g/mol
Exact Mass346.09
IUPAC Name7-[2-hydroxy-3-(thiophen-2-ylmethoxy)propoxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OCC(O)COCc3cccs3)ccc12
InChIInChI=1S/C18H18O5S/c1-12-7-18(20)23-17-8-14(4-5-16(12)17)22-10-13(19)9-21-11-15-3-2-6-24-15/h2-8,13,19H,9-11H2,1H3
InChIKeySRTFAEBNCPQQBF-UHFFFAOYSA-N
XLogP3.12
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[(2R)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropoxy]-4-methylchromen-2-one
CID 6991902
7-(2-hydroxy-3-pyrrolidin-1-ium-1-ylpropoxy)-4-methylchromen-2-one
CID 4134889
7-[3-(furan-2-ylmethylamino)-2-hydroxypropoxy]-4-methylchromen-2-one
CID 5045919
1-(4-chlorophenoxy)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 109412716
7-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]-4-methylchromen-2-one
CID 4624615
7-[3-(2,6-dimethylmorpholin-4-ium-4-yl)-2-hydroxypropoxy]-4-methylchromen-2-one
CID 4107191
7-[(2S)-3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-2-hydroxypropoxy]-4-methylchromen-2-one
CID 7223064
7-[(2S)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]-4-methylchromen-2-one
CID 25409816
4-methyl-7-phenylmethoxychromen-2-one
CID 728520
7-[(2R)-2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]-4-methylchromen-2-one
CID 7421263
7-(5,6-dihydroxyhexoxy)-4-methylchromen-2-one
CID 89150777
7-[2-(3,4-difluorophenyl)-2-hydroxyethoxy]-4-methylchromen-2-one
CID 109413301

Frequently Asked Questions

What is the IUPAC name of 7-[2-hydroxy-3-(thiophen-2-ylmethoxy)propoxy]-4-methylchromen-2-one?
The IUPAC name of 7-[2-hydroxy-3-(thiophen-2-ylmethoxy)propoxy]-4-methylchromen-2-one (CID 109413306) is 7-[2-hydroxy-3-(thiophen-2-ylmethoxy)propoxy]-4-methylchromen-2-one.
What is the SMILES notation for 7-[2-hydroxy-3-(thiophen-2-ylmethoxy)propoxy]-4-methylchromen-2-one?
The canonical SMILES for 7-[2-hydroxy-3-(thiophen-2-ylmethoxy)propoxy]-4-methylchromen-2-one is Cc1cc(=O)oc2cc(OCC(O)COCc3cccs3)ccc12.
What is the InChIKey of 7-[2-hydroxy-3-(thiophen-2-ylmethoxy)propoxy]-4-methylchromen-2-one?
The InChIKey is SRTFAEBNCPQQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5S/c1-12-7-18(20)23-17-8-14(4-5-16(12)17)22-10-13(19)9-21-11-15-3-2-6-24-15/h2-8,13,19H,9-11H2,1H3.
What are the key properties of 7-[2-hydroxy-3-(thiophen-2-ylmethoxy)propoxy]-4-methylchromen-2-one?
7-[2-hydroxy-3-(thiophen-2-ylmethoxy)propoxy]-4-methylchromen-2-one has a molecular weight of 346.40 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-hydroxy-3-(thiophen-2-ylmethoxy)propoxy]-4-methylchromen-2-one is sourced from PubChem (CID 109413306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).