2-[2-[5-chloro-2-[2-(8-chloro-4-oxochromen-2-yl)-2-oxoethyl]phenoxy]ethoxy]acetic acid

C21H16Cl2O7 — CID 167567642

IUPAC2-[2-[5-chloro-2-[2-(8-chloro-4-oxochromen-2-yl)-2-oxoethyl]phenoxy]ethoxy]acetic acid
SMILESO=C(O)COCCOc1cc(Cl)ccc1CC(=O)c1cc(=O)c2cccc(Cl)c2o1
InChIInChI=1S/C21H16Cl2O7/c22-13-5-4-12(18(9-13)29-7-6-28-11-20(26)27)8-17(25)19-10-16(24)14-2-1-3-15(23)21(14)30-19/h1-5,9-10H,6-8,11H2,(H,26,27)
InChIKeyFMKKIWDXQOBGEX-UHFFFAOYSA-N
MW451.26 g/mol
LogP4.01
Rot. Bonds9

About 2-[2-[5-chloro-2-[2-(8-chloro-4-oxochromen-2-yl)-2-oxoethyl]phenoxy]ethoxy]acetic acid

2-[2-[5-chloro-2-[2-(8-chloro-4-oxochromen-2-yl)-2-oxoethyl]phenoxy]ethoxy]acetic acid (PubChem CID 167567642) has the molecular formula C21H16Cl2O7 and a molecular weight of 451.26 g/mol. Its IUPAC name is 2-[2-[5-chloro-2-[2-(8-chloro-4-oxochromen-2-yl)-2-oxoethyl]phenoxy]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[5-chloro-2-[2-(8-chloro-4-oxochromen-2-yl)-2-oxoethyl]phenoxy]ethoxy]acetic acid
PubChem CID167567642
Molecular FormulaC21H16Cl2O7
Molecular Weight451.26 g/mol
Exact Mass450.03
IUPAC Name2-[2-[5-chloro-2-[2-(8-chloro-4-oxochromen-2-yl)-2-oxoethyl]phenoxy]ethoxy]acetic acid
SMILESO=C(O)COCCOc1cc(Cl)ccc1CC(=O)c1cc(=O)c2cccc(Cl)c2o1
InChIInChI=1S/C21H16Cl2O7/c22-13-5-4-12(18(9-13)29-7-6-28-11-20(26)27)8-17(25)19-10-16(24)14-2-1-3-15(23)21(14)30-19/h1-5,9-10H,6-8,11H2,(H,26,27)
InChIKeyFMKKIWDXQOBGEX-UHFFFAOYSA-N
XLogP4.01
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.26
LogP ≤ 54.01
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

4-[2-(8-chloro-4-oxochromen-2-yl)-2-oxoethyl]-3-methylbenzoic acid
CID 167655294
2-[3-[5-(8-chloro-4-oxochromen-2-yl)-4-methoxy-2-methylphenoxy]propoxy]acetic acid
CID 154647312
2-[4-chloro-2-(2-phenylmethoxyethoxy)phenyl]acetic acid
CID 126714734
2-[2-(5-bromo-3-methoxy-2-pyridinyl)acetyl]-8-chlorochromen-4-one
CID 167579260
ethyl 2-[2-[4-[(8-chloro-4-oxochromene-2-carbonyl)amino]-3-methylphenoxy]ethoxy]acetate
CID 146487056
3-[2-(8-chloro-4-oxochromen-2-yl)-3-fluoro-5-methylphenoxy]propanoic acid
CID 146460035
methyl 4-[3-(8-chloro-4-oxochromen-2-yl)-3-oxopropyl]benzoate
CID 167543844
3-[5-(8-chloro-4-oxochromen-2-yl)-2-methoxyphenoxy]propanoic acid
CID 154647322
4-[2-(8-chloro-4-oxochromen-2-yl)-5-methoxy-4-methylphenoxy]butanoic acid
CID 146459946
4-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]benzoic acid
CID 146460214
4-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethoxy)phenoxy]butanoic acid
CID 146460158
2-[2-(3-aminopropoxy)-4-bromophenyl]-8-chlorochromen-4-one
CID 151649814

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-chloro-2-[2-(8-chloro-4-oxochromen-2-yl)-2-oxoethyl]phenoxy]ethoxy]acetic acid?
The IUPAC name of 2-[2-[5-chloro-2-[2-(8-chloro-4-oxochromen-2-yl)-2-oxoethyl]phenoxy]ethoxy]acetic acid (CID 167567642) is 2-[2-[5-chloro-2-[2-(8-chloro-4-oxochromen-2-yl)-2-oxoethyl]phenoxy]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[5-chloro-2-[2-(8-chloro-4-oxochromen-2-yl)-2-oxoethyl]phenoxy]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[5-chloro-2-[2-(8-chloro-4-oxochromen-2-yl)-2-oxoethyl]phenoxy]ethoxy]acetic acid is O=C(O)COCCOc1cc(Cl)ccc1CC(=O)c1cc(=O)c2cccc(Cl)c2o1.
What is the InChIKey of 2-[2-[5-chloro-2-[2-(8-chloro-4-oxochromen-2-yl)-2-oxoethyl]phenoxy]ethoxy]acetic acid?
The InChIKey is FMKKIWDXQOBGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2O7/c22-13-5-4-12(18(9-13)29-7-6-28-11-20(26)27)8-17(25)19-10-16(24)14-2-1-3-15(23)21(14)30-19/h1-5,9-10H,6-8,11H2,(H,26,27).
What are the key properties of 2-[2-[5-chloro-2-[2-(8-chloro-4-oxochromen-2-yl)-2-oxoethyl]phenoxy]ethoxy]acetic acid?
2-[2-[5-chloro-2-[2-(8-chloro-4-oxochromen-2-yl)-2-oxoethyl]phenoxy]ethoxy]acetic acid has a molecular weight of 451.26 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-chloro-2-[2-(8-chloro-4-oxochromen-2-yl)-2-oxoethyl]phenoxy]ethoxy]acetic acid is sourced from PubChem (CID 167567642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).