dimethyl 2-[(4-hydroxy-2-oxochromen-3-yl)-phenylmethyl]propanedioate

C21H18O7 — CID 54735870

IUPACdimethyl 2-[(4-hydroxy-2-oxochromen-3-yl)-phenylmethyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(c1ccccc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C21H18O7/c1-26-19(23)17(20(24)27-2)15(12-8-4-3-5-9-12)16-18(22)13-10-6-7-11-14(13)28-21(16)25/h3-11,15,17,22H,1-2H3
InChIKeyVYUBDSVLCCGSTB-UHFFFAOYSA-N
MW382.37 g/mol
LogP2.59
Rot. Bonds5

About dimethyl 2-[(4-hydroxy-2-oxochromen-3-yl)-phenylmethyl]propanedioate

dimethyl 2-[(4-hydroxy-2-oxochromen-3-yl)-phenylmethyl]propanedioate (PubChem CID 54735870) has the molecular formula C21H18O7 and a molecular weight of 382.37 g/mol. Its IUPAC name is dimethyl 2-[(4-hydroxy-2-oxochromen-3-yl)-phenylmethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(4-hydroxy-2-oxochromen-3-yl)-phenylmethyl]propanedioate
PubChem CID54735870
Molecular FormulaC21H18O7
Molecular Weight382.37 g/mol
Exact Mass382.11
IUPAC Namedimethyl 2-[(4-hydroxy-2-oxochromen-3-yl)-phenylmethyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(c1ccccc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C21H18O7/c1-26-19(23)17(20(24)27-2)15(12-8-4-3-5-9-12)16-18(22)13-10-6-7-11-14(13)28-21(16)25/h3-11,15,17,22H,1-2H3
InChIKeyVYUBDSVLCCGSTB-UHFFFAOYSA-N
XLogP2.59
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate
CID 54682609
3-[(1R,2R)-2-[(dimethylamino)methyl]-3-oxo-1-phenylbutyl]-4-hydroxychromen-2-one
CID 92643552
propyl 3-(4-hydroxy-2-oxochromen-3-yl)-3-phenylpropanoate
CID 87781345
methyl (3S)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(3-hydroxyphenyl)propanoate
CID 99984388
sodium 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 54710741
N-[(4-hydroxy-2-oxochromen-3-yl)-phenylmethyl]propanamide
CID 165351053
3-[(1S,2R)-2-[[bis(2-methylpropyl)amino]methyl]-3-oxo-1-phenylbutyl]-4-hydroxychromen-2-one
CID 92857666
methyl (3R)-3-(4-hydroxy-2-oxochromen-3-yl)butanoate
CID 71681617
N-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]acetamide
CID 58550677
ethanol;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 87573197
3-(4-hydroxy-2-oxochromen-3-yl)-3-(4-methoxyphenyl)propanoic acid
CID 54687528
3-[(1R,2S)-2-[(dibutylamino)methyl]-3-oxo-1-phenylbutyl]-4-hydroxychromen-2-one
CID 92857653

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(4-hydroxy-2-oxochromen-3-yl)-phenylmethyl]propanedioate?
The IUPAC name of dimethyl 2-[(4-hydroxy-2-oxochromen-3-yl)-phenylmethyl]propanedioate (CID 54735870) is dimethyl 2-[(4-hydroxy-2-oxochromen-3-yl)-phenylmethyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(4-hydroxy-2-oxochromen-3-yl)-phenylmethyl]propanedioate?
The canonical SMILES for dimethyl 2-[(4-hydroxy-2-oxochromen-3-yl)-phenylmethyl]propanedioate is COC(=O)C(C(=O)OC)C(c1ccccc1)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of dimethyl 2-[(4-hydroxy-2-oxochromen-3-yl)-phenylmethyl]propanedioate?
The InChIKey is VYUBDSVLCCGSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O7/c1-26-19(23)17(20(24)27-2)15(12-8-4-3-5-9-12)16-18(22)13-10-6-7-11-14(13)28-21(16)25/h3-11,15,17,22H,1-2H3.
What are the key properties of dimethyl 2-[(4-hydroxy-2-oxochromen-3-yl)-phenylmethyl]propanedioate?
dimethyl 2-[(4-hydroxy-2-oxochromen-3-yl)-phenylmethyl]propanedioate has a molecular weight of 382.37 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(4-hydroxy-2-oxochromen-3-yl)-phenylmethyl]propanedioate is sourced from PubChem (CID 54735870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).