2-[3-[5-(8-chloro-4-oxochromen-2-yl)-4-methoxy-2-methylphenoxy]propoxy]acetic acid

C22H21ClO7 — CID 154647312

IUPAC2-[3-[5-(8-chloro-4-oxochromen-2-yl)-4-methoxy-2-methylphenoxy]propoxy]acetic acid
SMILESCOc1cc(C)c(OCCCOCC(=O)O)cc1-c1cc(=O)c2cccc(Cl)c2o1
InChIInChI=1S/C22H21ClO7/c1-13-9-19(27-2)15(10-18(13)29-8-4-7-28-12-21(25)26)20-11-17(24)14-5-3-6-16(23)22(14)30-20/h3,5-6,9-11H,4,7-8,12H2,1-2H3,(H,25,26)
InChIKeyGMFMSPGLCDPLPM-UHFFFAOYSA-N
MW432.86 g/mol
LogP4.30
Rot. Bonds9

About 2-[3-[5-(8-chloro-4-oxochromen-2-yl)-4-methoxy-2-methylphenoxy]propoxy]acetic acid

2-[3-[5-(8-chloro-4-oxochromen-2-yl)-4-methoxy-2-methylphenoxy]propoxy]acetic acid (PubChem CID 154647312) has the molecular formula C22H21ClO7 and a molecular weight of 432.86 g/mol. Its IUPAC name is 2-[3-[5-(8-chloro-4-oxochromen-2-yl)-4-methoxy-2-methylphenoxy]propoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[5-(8-chloro-4-oxochromen-2-yl)-4-methoxy-2-methylphenoxy]propoxy]acetic acid
PubChem CID154647312
Molecular FormulaC22H21ClO7
Molecular Weight432.86 g/mol
Exact Mass432.10
IUPAC Name2-[3-[5-(8-chloro-4-oxochromen-2-yl)-4-methoxy-2-methylphenoxy]propoxy]acetic acid
SMILESCOc1cc(C)c(OCCCOCC(=O)O)cc1-c1cc(=O)c2cccc(Cl)c2o1
InChIInChI=1S/C22H21ClO7/c1-13-9-19(27-2)15(10-18(13)29-8-4-7-28-12-21(25)26)20-11-17(24)14-5-3-6-16(23)22(14)30-20/h3,5-6,9-11H,4,7-8,12H2,1-2H3,(H,25,26)
InChIKeyGMFMSPGLCDPLPM-UHFFFAOYSA-N
XLogP4.30
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.86
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[5-(8-chloro-4-oxochromen-2-yl)-4-methoxy-2-methylphenoxy]propoxy]-3,3-dimethylbutanoic acid
CID 174198648
4-[2-(8-chloro-4-oxochromen-2-yl)-5-methoxy-4-methylphenoxy]butanoic acid
CID 146459946
2-[3-[2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]propylamino]-2-oxoacetic acid
CID 154647338
ethyl 6-[2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]-2-oxohexanoate
CID 165062483
3-[5-(8-chloro-4-oxochromen-2-yl)-2-methoxyphenoxy]propanoic acid
CID 154647322
1-tert-butyl-3-[2-[2-chloro-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]ethoxy]cyclobutane-1-carboxylic acid
CID 174198239
[2-chloro-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenyl] cyclobutanecarboperoxoate
CID 175149245
3-[2-(8-chloro-4-oxochromen-2-yl)-3-fluoro-5-methylphenoxy]propanoic acid
CID 146460035
3-[2-(8-chloro-4-oxochromen-2-yl)-4,5-dimethoxyphenoxy]cyclobutane-1-carboxylic acid
CID 146460085
[5-bromo-2-(8-chloro-4-oxochromen-2-yl)-4-methylphenyl] propanoate
CID 146460592
2-[2-[5-chloro-2-[2-(8-chloro-4-oxochromen-2-yl)-2-oxoethyl]phenoxy]ethoxy]acetic acid
CID 167567642
4-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethoxy)phenoxy]butanoic acid
CID 146460158

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(8-chloro-4-oxochromen-2-yl)-4-methoxy-2-methylphenoxy]propoxy]acetic acid?
The IUPAC name of 2-[3-[5-(8-chloro-4-oxochromen-2-yl)-4-methoxy-2-methylphenoxy]propoxy]acetic acid (CID 154647312) is 2-[3-[5-(8-chloro-4-oxochromen-2-yl)-4-methoxy-2-methylphenoxy]propoxy]acetic acid.
What is the SMILES notation for 2-[3-[5-(8-chloro-4-oxochromen-2-yl)-4-methoxy-2-methylphenoxy]propoxy]acetic acid?
The canonical SMILES for 2-[3-[5-(8-chloro-4-oxochromen-2-yl)-4-methoxy-2-methylphenoxy]propoxy]acetic acid is COc1cc(C)c(OCCCOCC(=O)O)cc1-c1cc(=O)c2cccc(Cl)c2o1.
What is the InChIKey of 2-[3-[5-(8-chloro-4-oxochromen-2-yl)-4-methoxy-2-methylphenoxy]propoxy]acetic acid?
The InChIKey is GMFMSPGLCDPLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClO7/c1-13-9-19(27-2)15(10-18(13)29-8-4-7-28-12-21(25)26)20-11-17(24)14-5-3-6-16(23)22(14)30-20/h3,5-6,9-11H,4,7-8,12H2,1-2H3,(H,25,26).
What are the key properties of 2-[3-[5-(8-chloro-4-oxochromen-2-yl)-4-methoxy-2-methylphenoxy]propoxy]acetic acid?
2-[3-[5-(8-chloro-4-oxochromen-2-yl)-4-methoxy-2-methylphenoxy]propoxy]acetic acid has a molecular weight of 432.86 g/mol, XLogP of 4.30, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(8-chloro-4-oxochromen-2-yl)-4-methoxy-2-methylphenoxy]propoxy]acetic acid is sourced from PubChem (CID 154647312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).