2-[4-[4-(2-methoxyphenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenoxy]-N,N-dimethylethanamine

C27H29NO3 — CID 11395903

IUPAC2-[4-[4-(2-methoxyphenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenoxy]-N,N-dimethylethanamine
SMILESCOc1ccccc1C1=C(c2ccc(OCCN(C)C)cc2)c2ccccc2OCC1
InChIInChI=1S/C27H29NO3/c1-28(2)17-19-30-21-14-12-20(13-15-21)27-23(22-8-4-6-10-25(22)29-3)16-18-31-26-11-7-5-9-24(26)27/h4-15H,16-19H2,1-3H3
InChIKeyVRQMUZXBWBMAFR-UHFFFAOYSA-N
MW415.53 g/mol
LogP5.38
Rot. Bonds7

About 2-[4-[4-(2-methoxyphenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenoxy]-N,N-dimethylethanamine

2-[4-[4-(2-methoxyphenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenoxy]-N,N-dimethylethanamine (PubChem CID 11395903) has the molecular formula C27H29NO3 and a molecular weight of 415.53 g/mol. Its IUPAC name is 2-[4-[4-(2-methoxyphenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-[4-(2-methoxyphenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenoxy]-N,N-dimethylethanamine
PubChem CID11395903
Molecular FormulaC27H29NO3
Molecular Weight415.53 g/mol
Exact Mass415.21
IUPAC Name2-[4-[4-(2-methoxyphenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenoxy]-N,N-dimethylethanamine
SMILESCOc1ccccc1C1=C(c2ccc(OCCN(C)C)cc2)c2ccccc2OCC1
InChIInChI=1S/C27H29NO3/c1-28(2)17-19-30-21-14-12-20(13-15-21)27-23(22-8-4-6-10-25(22)29-3)16-18-31-26-11-7-5-9-24(26)27/h4-15H,16-19H2,1-3H3
InChIKeyVRQMUZXBWBMAFR-UHFFFAOYSA-N
XLogP5.38
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.53
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-methoxyphenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-[4-(2-methoxyphenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenoxy]-N,N-dimethylethanamine (CID 11395903) is 2-[4-[4-(2-methoxyphenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-[4-(2-methoxyphenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-[4-(2-methoxyphenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenoxy]-N,N-dimethylethanamine is COc1ccccc1C1=C(c2ccc(OCCN(C)C)cc2)c2ccccc2OCC1.
What is the InChIKey of 2-[4-[4-(2-methoxyphenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenoxy]-N,N-dimethylethanamine?
The InChIKey is VRQMUZXBWBMAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO3/c1-28(2)17-19-30-21-14-12-20(13-15-21)27-23(22-8-4-6-10-25(22)29-3)16-18-31-26-11-7-5-9-24(26)27/h4-15H,16-19H2,1-3H3.
What are the key properties of 2-[4-[4-(2-methoxyphenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenoxy]-N,N-dimethylethanamine?
2-[4-[4-(2-methoxyphenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenoxy]-N,N-dimethylethanamine has a molecular weight of 415.53 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-methoxyphenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 11395903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).