ethyl 7-[(4-methylphenyl)methoxy]-3,4-dihydro-2H-chromene-2-carboxylate

C20H22O4 — CID 163392783

IUPACethyl 7-[(4-methylphenyl)methoxy]-3,4-dihydro-2H-chromene-2-carboxylate
SMILESCCOC(=O)C1CCc2ccc(OCc3ccc(C)cc3)cc2O1
InChIInChI=1S/C20H22O4/c1-3-22-20(21)18-11-9-16-8-10-17(12-19(16)24-18)23-13-15-6-4-14(2)5-7-15/h4-8,10,12,18H,3,9,11,13H2,1-2H3
InChIKeyAVMRMLLQGBFKKL-UHFFFAOYSA-N
MW326.39 g/mol
LogP3.83
Rot. Bonds5

About ethyl 7-[(4-methylphenyl)methoxy]-3,4-dihydro-2H-chromene-2-carboxylate

ethyl 7-[(4-methylphenyl)methoxy]-3,4-dihydro-2H-chromene-2-carboxylate (PubChem CID 163392783) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is ethyl 7-[(4-methylphenyl)methoxy]-3,4-dihydro-2H-chromene-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-[(4-methylphenyl)methoxy]-3,4-dihydro-2H-chromene-2-carboxylate
PubChem CID163392783
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Nameethyl 7-[(4-methylphenyl)methoxy]-3,4-dihydro-2H-chromene-2-carboxylate
SMILESCCOC(=O)C1CCc2ccc(OCc3ccc(C)cc3)cc2O1
InChIInChI=1S/C20H22O4/c1-3-22-20(21)18-11-9-16-8-10-17(12-19(16)24-18)23-13-15-6-4-14(2)5-7-15/h4-8,10,12,18H,3,9,11,13H2,1-2H3
InChIKeyAVMRMLLQGBFKKL-UHFFFAOYSA-N
XLogP3.83
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 7-[3-(2-chloro-4-phenoxyphenoxy)propoxy]-3,4-dihydro-2H-chromene-2-carboxylate
CID 18772278
ethyl 6-chloro-7-hydroxy-3,4-dihydro-2H-chromene-2-carboxylate;ethyl 7-hydroxy-3,4-dihydro-2H-chromene-2-carboxylate;methane
CID 160714430
ethyl 6-acetyl-7-[5-(4-acetyl-3-hydroxyphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylate
CID 54541182
ethyl 5,6-bis(phenylmethoxy)-2,3-dihydro-1-benzofuran-2-carboxylate
CID 139637319
ethyl (2S)-6-fluoro-3,4-dihydro-2H-chromene-2-carboxylate
CID 71249243
methyl (2S)-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-carboxylate
CID 101035313
7-[(4-chlorophenyl)methoxy]-N-(oxan-2-yloxy)-3,4-dihydro-2H-chromene-2-carboxamide
CID 163392736
2-(ethoxymethyl)-7-phenylmethoxy-3,4-dihydro-2H-chromene
CID 67216701
ethyl 6-acetamido-3,4-dihydro-2H-chromene-2-carboxylate
CID 22471902
ethyl (2R)-6-cyclohexyl-3,4-dihydro-2H-chromene-2-carboxylate
CID 129404920
1-(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)butan-2-amine
CID 173250848
2-(bromomethyl)-7-phenylmethoxy-3,4-dihydro-2H-chromene
CID 10568614

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(4-methylphenyl)methoxy]-3,4-dihydro-2H-chromene-2-carboxylate?
The IUPAC name of ethyl 7-[(4-methylphenyl)methoxy]-3,4-dihydro-2H-chromene-2-carboxylate (CID 163392783) is ethyl 7-[(4-methylphenyl)methoxy]-3,4-dihydro-2H-chromene-2-carboxylate.
What is the SMILES notation for ethyl 7-[(4-methylphenyl)methoxy]-3,4-dihydro-2H-chromene-2-carboxylate?
The canonical SMILES for ethyl 7-[(4-methylphenyl)methoxy]-3,4-dihydro-2H-chromene-2-carboxylate is CCOC(=O)C1CCc2ccc(OCc3ccc(C)cc3)cc2O1.
What is the InChIKey of ethyl 7-[(4-methylphenyl)methoxy]-3,4-dihydro-2H-chromene-2-carboxylate?
The InChIKey is AVMRMLLQGBFKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4/c1-3-22-20(21)18-11-9-16-8-10-17(12-19(16)24-18)23-13-15-6-4-14(2)5-7-15/h4-8,10,12,18H,3,9,11,13H2,1-2H3.
What are the key properties of ethyl 7-[(4-methylphenyl)methoxy]-3,4-dihydro-2H-chromene-2-carboxylate?
ethyl 7-[(4-methylphenyl)methoxy]-3,4-dihydro-2H-chromene-2-carboxylate has a molecular weight of 326.39 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(4-methylphenyl)methoxy]-3,4-dihydro-2H-chromene-2-carboxylate is sourced from PubChem (CID 163392783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).