7-methoxy-3,3-dimethyl-5-(phenylmethoxymethyl)-4,5-dihydro-2H-1-benzoxepine

C21H26O3 — CID 134787053

IUPAC7-methoxy-3,3-dimethyl-5-(phenylmethoxymethyl)-4,5-dihydro-2H-1-benzoxepine
SMILESCOc1ccc2c(c1)C(COCc1ccccc1)CC(C)(C)CO2
InChIInChI=1S/C21H26O3/c1-21(2)12-17(14-23-13-16-7-5-4-6-8-16)19-11-18(22-3)9-10-20(19)24-15-21/h4-11,17H,12-15H2,1-3H3
InChIKeyFEZRNITYIMMRSW-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.80
Rot. Bonds5

About 7-methoxy-3,3-dimethyl-5-(phenylmethoxymethyl)-4,5-dihydro-2H-1-benzoxepine

7-methoxy-3,3-dimethyl-5-(phenylmethoxymethyl)-4,5-dihydro-2H-1-benzoxepine (PubChem CID 134787053) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is 7-methoxy-3,3-dimethyl-5-(phenylmethoxymethyl)-4,5-dihydro-2H-1-benzoxepine.

Molecular Properties

Compound Name7-methoxy-3,3-dimethyl-5-(phenylmethoxymethyl)-4,5-dihydro-2H-1-benzoxepine
PubChem CID134787053
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name7-methoxy-3,3-dimethyl-5-(phenylmethoxymethyl)-4,5-dihydro-2H-1-benzoxepine
SMILESCOc1ccc2c(c1)C(COCc1ccccc1)CC(C)(C)CO2
InChIInChI=1S/C21H26O3/c1-21(2)12-17(14-23-13-16-7-5-4-6-8-16)19-11-18(22-3)9-10-20(19)24-15-21/h4-11,17H,12-15H2,1-3H3
InChIKeyFEZRNITYIMMRSW-UHFFFAOYSA-N
XLogP4.80
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3,3-dimethyl-5-(phenylmethoxymethyl)-4,5-dihydro-2H-1-benzoxepine?
The IUPAC name of 7-methoxy-3,3-dimethyl-5-(phenylmethoxymethyl)-4,5-dihydro-2H-1-benzoxepine (CID 134787053) is 7-methoxy-3,3-dimethyl-5-(phenylmethoxymethyl)-4,5-dihydro-2H-1-benzoxepine.
What is the SMILES notation for 7-methoxy-3,3-dimethyl-5-(phenylmethoxymethyl)-4,5-dihydro-2H-1-benzoxepine?
The canonical SMILES for 7-methoxy-3,3-dimethyl-5-(phenylmethoxymethyl)-4,5-dihydro-2H-1-benzoxepine is COc1ccc2c(c1)C(COCc1ccccc1)CC(C)(C)CO2.
What is the InChIKey of 7-methoxy-3,3-dimethyl-5-(phenylmethoxymethyl)-4,5-dihydro-2H-1-benzoxepine?
The InChIKey is FEZRNITYIMMRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-21(2)12-17(14-23-13-16-7-5-4-6-8-16)19-11-18(22-3)9-10-20(19)24-15-21/h4-11,17H,12-15H2,1-3H3.
What are the key properties of 7-methoxy-3,3-dimethyl-5-(phenylmethoxymethyl)-4,5-dihydro-2H-1-benzoxepine?
7-methoxy-3,3-dimethyl-5-(phenylmethoxymethyl)-4,5-dihydro-2H-1-benzoxepine has a molecular weight of 326.44 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3,3-dimethyl-5-(phenylmethoxymethyl)-4,5-dihydro-2H-1-benzoxepine is sourced from PubChem (CID 134787053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).