ethyl 5,7-diethyl-3-methyl-3,4-dihydro-2H-chromene-8-carboxylate

C17H24O3 — CID 101401299

IUPACethyl 5,7-diethyl-3-methyl-3,4-dihydro-2H-chromene-8-carboxylate
SMILESCCOC(=O)c1c(CC)cc(CC)c2c1OCC(C)C2
InChIInChI=1S/C17H24O3/c1-5-12-9-13(6-2)15(17(18)19-7-3)16-14(12)8-11(4)10-20-16/h9,11H,5-8,10H2,1-4H3
InChIKeyKJCSDLLQZZJBQS-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.56
Rot. Bonds4

About ethyl 5,7-diethyl-3-methyl-3,4-dihydro-2H-chromene-8-carboxylate

ethyl 5,7-diethyl-3-methyl-3,4-dihydro-2H-chromene-8-carboxylate (PubChem CID 101401299) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is ethyl 5,7-diethyl-3-methyl-3,4-dihydro-2H-chromene-8-carboxylate.

Molecular Properties

Compound Nameethyl 5,7-diethyl-3-methyl-3,4-dihydro-2H-chromene-8-carboxylate
PubChem CID101401299
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Nameethyl 5,7-diethyl-3-methyl-3,4-dihydro-2H-chromene-8-carboxylate
SMILESCCOC(=O)c1c(CC)cc(CC)c2c1OCC(C)C2
InChIInChI=1S/C17H24O3/c1-5-12-9-13(6-2)15(17(18)19-7-3)16-14(12)8-11(4)10-20-16/h9,11H,5-8,10H2,1-4H3
InChIKeyKJCSDLLQZZJBQS-UHFFFAOYSA-N
XLogP3.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2,4,6-triethylbenzoate
CID 12702183
ethyl 6-methyl-2,3,7,8,9,10-hexahydro-1H-benzo[f]chromene-5-carboxylate
CID 101370006
ethyl 6-amino-7-(methylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylate
CID 66242634
ethyl 3-amino-3,4-dihydro-2H-chromene-8-carboxylate
CID 131490898
ethyl 6-hydroxy-2,3-dihydro-1-benzofuran-7-carboxylate
CID 174245310
ethyl 4-cyano-2,6-diethylbenzoate
CID 134614516
ethyl 2,3,4,7,8,9-hexahydropyrano[2,3-g]chromene-5-carboxylate
CID 116986435
ethyl 4,6-dimethyl-1-oxo-3H-2-benzofuran-5-carboxylate
CID 14713857
ethyl 2,6,7-trimethyl-5-oxo-6,7-dihydro-4H-1-benzofuran-3-carboxylate
CID 123842042
ethyl 8-methyl-3,4-dihydro-2H-chromene-3-carboxylate
CID 170903881
ethyl 5-bromo-1,3-benzodioxole-4-carboxylate
CID 131589797
ethyl 4,6-diethyl-2-hydroxy-3-prop-2-enylbenzoate
CID 86089524

Frequently Asked Questions

What is the IUPAC name of ethyl 5,7-diethyl-3-methyl-3,4-dihydro-2H-chromene-8-carboxylate?
The IUPAC name of ethyl 5,7-diethyl-3-methyl-3,4-dihydro-2H-chromene-8-carboxylate (CID 101401299) is ethyl 5,7-diethyl-3-methyl-3,4-dihydro-2H-chromene-8-carboxylate.
What is the SMILES notation for ethyl 5,7-diethyl-3-methyl-3,4-dihydro-2H-chromene-8-carboxylate?
The canonical SMILES for ethyl 5,7-diethyl-3-methyl-3,4-dihydro-2H-chromene-8-carboxylate is CCOC(=O)c1c(CC)cc(CC)c2c1OCC(C)C2.
What is the InChIKey of ethyl 5,7-diethyl-3-methyl-3,4-dihydro-2H-chromene-8-carboxylate?
The InChIKey is KJCSDLLQZZJBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-5-12-9-13(6-2)15(17(18)19-7-3)16-14(12)8-11(4)10-20-16/h9,11H,5-8,10H2,1-4H3.
What are the key properties of ethyl 5,7-diethyl-3-methyl-3,4-dihydro-2H-chromene-8-carboxylate?
ethyl 5,7-diethyl-3-methyl-3,4-dihydro-2H-chromene-8-carboxylate has a molecular weight of 276.38 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,7-diethyl-3-methyl-3,4-dihydro-2H-chromene-8-carboxylate is sourced from PubChem (CID 101401299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).