dimethyl 2-(3-benzyl-3,4-dihydro-2H-chromen-4-yl)propanedioate

C21H22O5 — CID 155471731

IUPACdimethyl 2-(3-benzyl-3,4-dihydro-2H-chromen-4-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)C1c2ccccc2OCC1Cc1ccccc1
InChIInChI=1S/C21H22O5/c1-24-20(22)19(21(23)25-2)18-15(12-14-8-4-3-5-9-14)13-26-17-11-7-6-10-16(17)18/h3-11,15,18-19H,12-13H2,1-2H3
InChIKeyCLJKVIHBHUVHPW-UHFFFAOYSA-N
MW354.40 g/mol
LogP2.98
Rot. Bonds5

About dimethyl 2-(3-benzyl-3,4-dihydro-2H-chromen-4-yl)propanedioate

dimethyl 2-(3-benzyl-3,4-dihydro-2H-chromen-4-yl)propanedioate (PubChem CID 155471731) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is dimethyl 2-(3-benzyl-3,4-dihydro-2H-chromen-4-yl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(3-benzyl-3,4-dihydro-2H-chromen-4-yl)propanedioate
PubChem CID155471731
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Namedimethyl 2-(3-benzyl-3,4-dihydro-2H-chromen-4-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)C1c2ccccc2OCC1Cc1ccccc1
InChIInChI=1S/C21H22O5/c1-24-20(22)19(21(23)25-2)18-15(12-14-8-4-3-5-9-14)13-26-17-11-7-6-10-16(17)18/h3-11,15,18-19H,12-13H2,1-2H3
InChIKeyCLJKVIHBHUVHPW-UHFFFAOYSA-N
XLogP2.98
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]-3-oxobutanoate
CID 170361134
methyl 2-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]propanoate
CID 155762836
methyl 2-hydroxy-2-(3-methyl-3,4-dihydro-2H-chromen-4-yl)acetate
CID 104524938
methyl (3S)-2,3-dihydro-1-benzofuran-3-carboxylate
CID 95340884
methyl 2-(2,3-dihydro-1-benzofuran-3-ylamino)butanoate
CID 113292622
trans-methyl (1R,2R)-2-benzylcyclopropane-1-carboxylate
CID 71409329
3-benzyl-2,3-dihydro-1-benzofuran
CID 11356275
methyl 2-[3-(2-methoxy-2-oxoethyl)-7-methyl-3,4-dihydro-2H-chromen-4-yl]-3-oxobutanoate
CID 170361168
methyl 2-bromo-3-(2,3-dihydro-1-benzofuran-3-carbonylamino)propanoate
CID 103492669
3-methoxy-3-oxo-2-(9H-xanthen-9-yl)propanoic acid
CID 45357103
methyl (2S)-2-(N-[2-(2,3-dihydro-1-benzofuran-3-yl)acetyl]anilino)propanoate
CID 70369283
methyl (2S)-2-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]propanoate
CID 104523978

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(3-benzyl-3,4-dihydro-2H-chromen-4-yl)propanedioate?
The IUPAC name of dimethyl 2-(3-benzyl-3,4-dihydro-2H-chromen-4-yl)propanedioate (CID 155471731) is dimethyl 2-(3-benzyl-3,4-dihydro-2H-chromen-4-yl)propanedioate.
What is the SMILES notation for dimethyl 2-(3-benzyl-3,4-dihydro-2H-chromen-4-yl)propanedioate?
The canonical SMILES for dimethyl 2-(3-benzyl-3,4-dihydro-2H-chromen-4-yl)propanedioate is COC(=O)C(C(=O)OC)C1c2ccccc2OCC1Cc1ccccc1.
What is the InChIKey of dimethyl 2-(3-benzyl-3,4-dihydro-2H-chromen-4-yl)propanedioate?
The InChIKey is CLJKVIHBHUVHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O5/c1-24-20(22)19(21(23)25-2)18-15(12-14-8-4-3-5-9-14)13-26-17-11-7-6-10-16(17)18/h3-11,15,18-19H,12-13H2,1-2H3.
What are the key properties of dimethyl 2-(3-benzyl-3,4-dihydro-2H-chromen-4-yl)propanedioate?
dimethyl 2-(3-benzyl-3,4-dihydro-2H-chromen-4-yl)propanedioate has a molecular weight of 354.40 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(3-benzyl-3,4-dihydro-2H-chromen-4-yl)propanedioate is sourced from PubChem (CID 155471731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).