ethyl 3-methyl-1,5-dihydro-2-benzoxepine-4-carboxylate

C14H16O3 — CID 102311170

IUPACethyl 3-methyl-1,5-dihydro-2-benzoxepine-4-carboxylate
SMILESCCOC(=O)C1=C(C)OCc2ccccc2C1
InChIInChI=1S/C14H16O3/c1-3-16-14(15)13-8-11-6-4-5-7-12(11)9-17-10(13)2/h4-7H,3,8-9H2,1-2H3
InChIKeyFEZXNIFBOHWKOT-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.60
Rot. Bonds2

About ethyl 3-methyl-1,5-dihydro-2-benzoxepine-4-carboxylate

ethyl 3-methyl-1,5-dihydro-2-benzoxepine-4-carboxylate (PubChem CID 102311170) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is ethyl 3-methyl-1,5-dihydro-2-benzoxepine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-1,5-dihydro-2-benzoxepine-4-carboxylate
PubChem CID102311170
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Nameethyl 3-methyl-1,5-dihydro-2-benzoxepine-4-carboxylate
SMILESCCOC(=O)C1=C(C)OCc2ccccc2C1
InChIInChI=1S/C14H16O3/c1-3-16-14(15)13-8-11-6-4-5-7-12(11)9-17-10(13)2/h4-7H,3,8-9H2,1-2H3
InChIKeyFEZXNIFBOHWKOT-UHFFFAOYSA-N
XLogP2.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-1,5-dihydro-2-benzoxepine-4-carboxylate?
The IUPAC name of ethyl 3-methyl-1,5-dihydro-2-benzoxepine-4-carboxylate (CID 102311170) is ethyl 3-methyl-1,5-dihydro-2-benzoxepine-4-carboxylate.
What is the SMILES notation for ethyl 3-methyl-1,5-dihydro-2-benzoxepine-4-carboxylate?
The canonical SMILES for ethyl 3-methyl-1,5-dihydro-2-benzoxepine-4-carboxylate is CCOC(=O)C1=C(C)OCc2ccccc2C1.
What is the InChIKey of ethyl 3-methyl-1,5-dihydro-2-benzoxepine-4-carboxylate?
The InChIKey is FEZXNIFBOHWKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-3-16-14(15)13-8-11-6-4-5-7-12(11)9-17-10(13)2/h4-7H,3,8-9H2,1-2H3.
What are the key properties of ethyl 3-methyl-1,5-dihydro-2-benzoxepine-4-carboxylate?
ethyl 3-methyl-1,5-dihydro-2-benzoxepine-4-carboxylate has a molecular weight of 232.28 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-1,5-dihydro-2-benzoxepine-4-carboxylate is sourced from PubChem (CID 102311170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).