2-[5-(carboxymethoxy)-2-[3-(carboxymethoxy)-4-methoxyphenyl]-4-oxochromen-7-yl]oxyacetic acid

C22H18O12 — CID 67582589

IUPAC2-[5-(carboxymethoxy)-2-[3-(carboxymethoxy)-4-methoxyphenyl]-4-oxochromen-7-yl]oxyacetic acid
SMILESCOc1ccc(-c2cc(=O)c3c(OCC(=O)O)cc(OCC(=O)O)cc3o2)cc1OCC(=O)O
InChIInChI=1S/C22H18O12/c1-30-14-3-2-11(4-16(14)32-9-20(26)27)15-7-13(23)22-17(33-10-21(28)29)5-12(6-18(22)34-15)31-8-19(24)25/h2-7H,8-10H2,1H3,(H,24,25)(H,26,27)(H,28,29)
InChIKeyKRAVEJZXDQQTSG-UHFFFAOYSA-N
MW474.37 g/mol
LogP1.86
Rot. Bonds11

About 2-[5-(carboxymethoxy)-2-[3-(carboxymethoxy)-4-methoxyphenyl]-4-oxochromen-7-yl]oxyacetic acid

2-[5-(carboxymethoxy)-2-[3-(carboxymethoxy)-4-methoxyphenyl]-4-oxochromen-7-yl]oxyacetic acid (PubChem CID 67582589) has the molecular formula C22H18O12 and a molecular weight of 474.37 g/mol. Its IUPAC name is 2-[5-(carboxymethoxy)-2-[3-(carboxymethoxy)-4-methoxyphenyl]-4-oxochromen-7-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[5-(carboxymethoxy)-2-[3-(carboxymethoxy)-4-methoxyphenyl]-4-oxochromen-7-yl]oxyacetic acid
PubChem CID67582589
Molecular FormulaC22H18O12
Molecular Weight474.37 g/mol
Exact Mass474.08
IUPAC Name2-[5-(carboxymethoxy)-2-[3-(carboxymethoxy)-4-methoxyphenyl]-4-oxochromen-7-yl]oxyacetic acid
SMILESCOc1ccc(-c2cc(=O)c3c(OCC(=O)O)cc(OCC(=O)O)cc3o2)cc1OCC(=O)O
InChIInChI=1S/C22H18O12/c1-30-14-3-2-11(4-16(14)32-9-20(26)27)15-7-13(23)22-17(33-10-21(28)29)5-12(6-18(22)34-15)31-8-19(24)25/h2-7H,8-10H2,1H3,(H,24,25)(H,26,27)(H,28,29)
InChIKeyKRAVEJZXDQQTSG-UHFFFAOYSA-N
XLogP1.86
TPSA179.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.37
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

[2-(3-acetyloxy-4-methoxyphenyl)-5-methoxy-4-oxochromen-7-yl] acetate
CID 163008395
2-(3,4-dimethoxyphenyl)-5,7-dimethoxychromen-4-one
CID 158796402
2-[2-(3,4-dimethoxyphenyl)-5-methoxy-4-oxochromen-7-yl]oxyacetonitrile
CID 59331779
2-(3,4-dimethoxyphenyl)-7-(2-hydroxyethoxy)-5-methoxychromen-4-one;2-(3,4-dimethoxyphenyl)-7-hydroxy-5-methoxychromen-4-one
CID 157085920
tert-butyl 2-[2-(3,4-dimethoxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxyacetate
CID 69027346
2-[5-(5,7-dihydroxy-4-oxo-8-prop-2-enylchromen-2-yl)-2-methoxyphenoxy]acetic acid
CID 23212601
2-[7-[2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethoxy]-4-oxo-2-phenylchromen-5-yl]oxyacetic acid
CID 6451810
[2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-4-oxochromen-5-yl] acetate
CID 12679339
[5-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate
CID 162873307
2-[5-methoxy-2-(3-methoxy-4-methylphenyl)-4-oxochromen-7-yl]oxyacetonitrile
CID 59331782
ethyl 2-[5-hydroxy-2-[4-methoxy-3-[2-oxo-2-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-4-oxochromen-7-yl]oxyacetate
CID 10604672
2-[5-(carboxymethoxy)-4-methyl-2-oxochromen-7-yl]oxyacetic acid
CID 677583

Frequently Asked Questions

What is the IUPAC name of 2-[5-(carboxymethoxy)-2-[3-(carboxymethoxy)-4-methoxyphenyl]-4-oxochromen-7-yl]oxyacetic acid?
The IUPAC name of 2-[5-(carboxymethoxy)-2-[3-(carboxymethoxy)-4-methoxyphenyl]-4-oxochromen-7-yl]oxyacetic acid (CID 67582589) is 2-[5-(carboxymethoxy)-2-[3-(carboxymethoxy)-4-methoxyphenyl]-4-oxochromen-7-yl]oxyacetic acid.
What is the SMILES notation for 2-[5-(carboxymethoxy)-2-[3-(carboxymethoxy)-4-methoxyphenyl]-4-oxochromen-7-yl]oxyacetic acid?
The canonical SMILES for 2-[5-(carboxymethoxy)-2-[3-(carboxymethoxy)-4-methoxyphenyl]-4-oxochromen-7-yl]oxyacetic acid is COc1ccc(-c2cc(=O)c3c(OCC(=O)O)cc(OCC(=O)O)cc3o2)cc1OCC(=O)O.
What is the InChIKey of 2-[5-(carboxymethoxy)-2-[3-(carboxymethoxy)-4-methoxyphenyl]-4-oxochromen-7-yl]oxyacetic acid?
The InChIKey is KRAVEJZXDQQTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O12/c1-30-14-3-2-11(4-16(14)32-9-20(26)27)15-7-13(23)22-17(33-10-21(28)29)5-12(6-18(22)34-15)31-8-19(24)25/h2-7H,8-10H2,1H3,(H,24,25)(H,26,27)(H,28,29).
What are the key properties of 2-[5-(carboxymethoxy)-2-[3-(carboxymethoxy)-4-methoxyphenyl]-4-oxochromen-7-yl]oxyacetic acid?
2-[5-(carboxymethoxy)-2-[3-(carboxymethoxy)-4-methoxyphenyl]-4-oxochromen-7-yl]oxyacetic acid has a molecular weight of 474.37 g/mol, XLogP of 1.86, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(carboxymethoxy)-2-[3-(carboxymethoxy)-4-methoxyphenyl]-4-oxochromen-7-yl]oxyacetic acid is sourced from PubChem (CID 67582589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).