2-[[6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)-4-oxochromen-2-yl]methoxy]acetic acid

C22H20N2O6 — CID 5310745

IUPAC2-[[6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)-4-oxochromen-2-yl]methoxy]acetic acid
SMILESCCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(COCC(=O)O)oc2cc1O
InChIInChI=1S/C22H20N2O6/c1-3-12-8-13-17(9-16(12)25)30-18(10-29-11-19(26)27)20(21(13)28)22-23-14-6-4-5-7-15(14)24(22)2/h4-9,25H,3,10-11H2,1-2H3,(H,26,27)
InChIKeyZHQOPCRBZJDVJM-UHFFFAOYSA-N
MW408.41 g/mol
LogP3.22
Rot. Bonds6

About 2-[[6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)-4-oxochromen-2-yl]methoxy]acetic acid

2-[[6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)-4-oxochromen-2-yl]methoxy]acetic acid (PubChem CID 5310745) has the molecular formula C22H20N2O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is 2-[[6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)-4-oxochromen-2-yl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)-4-oxochromen-2-yl]methoxy]acetic acid
PubChem CID5310745
Molecular FormulaC22H20N2O6
Molecular Weight408.41 g/mol
Exact Mass408.13
IUPAC Name2-[[6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)-4-oxochromen-2-yl]methoxy]acetic acid
SMILESCCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(COCC(=O)O)oc2cc1O
InChIInChI=1S/C22H20N2O6/c1-3-12-8-13-17(9-16(12)25)30-18(10-29-11-19(26)27)20(21(13)28)22-23-14-6-4-5-7-15(14)24(22)2/h4-9,25H,3,10-11H2,1-2H3,(H,26,27)
InChIKeyZHQOPCRBZJDVJM-UHFFFAOYSA-N
XLogP3.22
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)-4-oxochromen-2-yl]methoxy]acetic acid?
The IUPAC name of 2-[[6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)-4-oxochromen-2-yl]methoxy]acetic acid (CID 5310745) is 2-[[6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)-4-oxochromen-2-yl]methoxy]acetic acid.
What is the SMILES notation for 2-[[6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)-4-oxochromen-2-yl]methoxy]acetic acid?
The canonical SMILES for 2-[[6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)-4-oxochromen-2-yl]methoxy]acetic acid is CCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(COCC(=O)O)oc2cc1O.
What is the InChIKey of 2-[[6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)-4-oxochromen-2-yl]methoxy]acetic acid?
The InChIKey is ZHQOPCRBZJDVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O6/c1-3-12-8-13-17(9-16(12)25)30-18(10-29-11-19(26)27)20(21(13)28)22-23-14-6-4-5-7-15(14)24(22)2/h4-9,25H,3,10-11H2,1-2H3,(H,26,27).
What are the key properties of 2-[[6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)-4-oxochromen-2-yl]methoxy]acetic acid?
2-[[6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)-4-oxochromen-2-yl]methoxy]acetic acid has a molecular weight of 408.41 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-ethyl-7-hydroxy-3-(1-methylbenzimidazol-2-yl)-4-oxochromen-2-yl]methoxy]acetic acid is sourced from PubChem (CID 5310745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).