(3-methyl-1-benzofuran-2-yl)methyl 3,4-dihydro-2H-chromene-4-carboxylate

C20H18O4 — CID 86953795

IUPAC(3-methyl-1-benzofuran-2-yl)methyl 3,4-dihydro-2H-chromene-4-carboxylate
SMILESCc1c(COC(=O)C2CCOc3ccccc32)oc2ccccc12
InChIInChI=1S/C20H18O4/c1-13-14-6-2-5-9-18(14)24-19(13)12-23-20(21)16-10-11-22-17-8-4-3-7-15(16)17/h2-9,16H,10-12H2,1H3
InChIKeyJWSSNHIXFGIRSC-UHFFFAOYSA-N
MW322.36 g/mol
LogP4.35
Rot. Bonds3

About (3-methyl-1-benzofuran-2-yl)methyl 3,4-dihydro-2H-chromene-4-carboxylate

(3-methyl-1-benzofuran-2-yl)methyl 3,4-dihydro-2H-chromene-4-carboxylate (PubChem CID 86953795) has the molecular formula C20H18O4 and a molecular weight of 322.36 g/mol. Its IUPAC name is (3-methyl-1-benzofuran-2-yl)methyl 3,4-dihydro-2H-chromene-4-carboxylate.

Molecular Properties

Compound Name(3-methyl-1-benzofuran-2-yl)methyl 3,4-dihydro-2H-chromene-4-carboxylate
PubChem CID86953795
Molecular FormulaC20H18O4
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Name(3-methyl-1-benzofuran-2-yl)methyl 3,4-dihydro-2H-chromene-4-carboxylate
SMILESCc1c(COC(=O)C2CCOc3ccccc32)oc2ccccc12
InChIInChI=1S/C20H18O4/c1-13-14-6-2-5-9-18(14)24-19(13)12-23-20(21)16-10-11-22-17-8-4-3-7-15(16)17/h2-9,16H,10-12H2,1H3
InChIKeyJWSSNHIXFGIRSC-UHFFFAOYSA-N
XLogP4.35
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-1-benzofuran-2-yl)methyl 3,4-dihydro-2H-chromene-4-carboxylate?
The IUPAC name of (3-methyl-1-benzofuran-2-yl)methyl 3,4-dihydro-2H-chromene-4-carboxylate (CID 86953795) is (3-methyl-1-benzofuran-2-yl)methyl 3,4-dihydro-2H-chromene-4-carboxylate.
What is the SMILES notation for (3-methyl-1-benzofuran-2-yl)methyl 3,4-dihydro-2H-chromene-4-carboxylate?
The canonical SMILES for (3-methyl-1-benzofuran-2-yl)methyl 3,4-dihydro-2H-chromene-4-carboxylate is Cc1c(COC(=O)C2CCOc3ccccc32)oc2ccccc12.
What is the InChIKey of (3-methyl-1-benzofuran-2-yl)methyl 3,4-dihydro-2H-chromene-4-carboxylate?
The InChIKey is JWSSNHIXFGIRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O4/c1-13-14-6-2-5-9-18(14)24-19(13)12-23-20(21)16-10-11-22-17-8-4-3-7-15(16)17/h2-9,16H,10-12H2,1H3.
What are the key properties of (3-methyl-1-benzofuran-2-yl)methyl 3,4-dihydro-2H-chromene-4-carboxylate?
(3-methyl-1-benzofuran-2-yl)methyl 3,4-dihydro-2H-chromene-4-carboxylate has a molecular weight of 322.36 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1-benzofuran-2-yl)methyl 3,4-dihydro-2H-chromene-4-carboxylate is sourced from PubChem (CID 86953795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).