methyl (3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)propanoate

C22H20N2O6 — CID 99992945

IUPACmethyl (3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)propanoate
SMILESCOC(=O)C[C@H](c1ccc2c(c1)n(C)c(=O)n2C)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C22H20N2O6/c1-23-15-9-8-12(10-16(15)24(2)22(23)28)14(11-18(25)29-3)19-20(26)13-6-4-5-7-17(13)30-21(19)27/h4-10,14,26H,11H2,1-3H3/t14-/m1/s1
InChIKeyQVIMQMHWQJXOTB-CQSZACIVSA-N
MW408.41 g/mol
LogP2.38
Rot. Bonds4

About methyl (3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)propanoate

methyl (3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)propanoate (PubChem CID 99992945) has the molecular formula C22H20N2O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is methyl (3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)propanoate
PubChem CID99992945
Molecular FormulaC22H20N2O6
Molecular Weight408.41 g/mol
Exact Mass408.13
IUPAC Namemethyl (3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)propanoate
SMILESCOC(=O)C[C@H](c1ccc2c(c1)n(C)c(=O)n2C)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C22H20N2O6/c1-23-15-9-8-12(10-16(15)24(2)22(23)28)14(11-18(25)29-3)19-20(26)13-6-4-5-7-17(13)30-21(19)27/h4-10,14,26H,11H2,1-3H3/t14-/m1/s1
InChIKeyQVIMQMHWQJXOTB-CQSZACIVSA-N
XLogP2.38
TPSA103.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(3-hydroxyphenyl)propanoate
CID 99984388
methyl (3S)-3-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)propanoate
CID 99993083
methyl (3R)-3-(4-hydroxy-2-oxochromen-3-yl)butanoate
CID 71681617
propyl 3-(4-hydroxy-2-oxochromen-3-yl)-3-phenylpropanoate
CID 87781345
3-(4-hydroxy-2-oxochromen-3-yl)-3-(4-methoxyphenyl)propanoic acid
CID 54687528
methyl (3S)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[6-[(4-formylpiperazin-1-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]propanoate
CID 125432469
sodium 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 54710741
3-[(1R)-1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxychromen-2-one
CID 54704925
3-[1-(4-aminophenyl)-3-oxobutyl]-4-hydroxychromen-2-one
CID 54695527
(3S)-3-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 124891595
ethanol;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 87573197
methyl (3S)-3-(3-hydroxy-4-oxochromen-2-yl)-3-(4-hydroxyphenyl)propanoate
CID 124878236

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)propanoate?
The IUPAC name of methyl (3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)propanoate (CID 99992945) is methyl (3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)propanoate.
What is the SMILES notation for methyl (3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)propanoate?
The canonical SMILES for methyl (3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)propanoate is COC(=O)C[C@H](c1ccc2c(c1)n(C)c(=O)n2C)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of methyl (3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)propanoate?
The InChIKey is QVIMQMHWQJXOTB-CQSZACIVSA-N. The full InChI is InChI=1S/C22H20N2O6/c1-23-15-9-8-12(10-16(15)24(2)22(23)28)14(11-18(25)29-3)19-20(26)13-6-4-5-7-17(13)30-21(19)27/h4-10,14,26H,11H2,1-3H3/t14-/m1/s1.
What are the key properties of methyl (3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)propanoate?
methyl (3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)propanoate has a molecular weight of 408.41 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)propanoate is sourced from PubChem (CID 99992945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).