4-[8-methoxy-5-[4-(4-propan-2-ylazocan-1-yl)phenyl]-2,3-dihydro-1-benzoxepin-4-yl]phenol

C33H39NO3 — CID 174284843

IUPAC4-[8-methoxy-5-[4-(4-propan-2-ylazocan-1-yl)phenyl]-2,3-dihydro-1-benzoxepin-4-yl]phenol
SMILESCOc1ccc2c(c1)OCCC(c1ccc(O)cc1)=C2c1ccc(N2CCCCC(C(C)C)CC2)cc1
InChIInChI=1S/C33H39NO3/c1-23(2)24-6-4-5-19-34(20-17-24)27-11-7-26(8-12-27)33-30(25-9-13-28(35)14-10-25)18-21-37-32-22-29(36-3)15-16-31(32)33/h7-16,22-24,35H,4-6,17-21H2,1-3H3
InChIKeyXFIAHGCCAQAFLP-UHFFFAOYSA-N
MW497.68 g/mol
LogP7.80
Rot. Bonds5

About 4-[8-methoxy-5-[4-(4-propan-2-ylazocan-1-yl)phenyl]-2,3-dihydro-1-benzoxepin-4-yl]phenol

4-[8-methoxy-5-[4-(4-propan-2-ylazocan-1-yl)phenyl]-2,3-dihydro-1-benzoxepin-4-yl]phenol (PubChem CID 174284843) has the molecular formula C33H39NO3 and a molecular weight of 497.68 g/mol. Its IUPAC name is 4-[8-methoxy-5-[4-(4-propan-2-ylazocan-1-yl)phenyl]-2,3-dihydro-1-benzoxepin-4-yl]phenol.

Molecular Properties

Compound Name4-[8-methoxy-5-[4-(4-propan-2-ylazocan-1-yl)phenyl]-2,3-dihydro-1-benzoxepin-4-yl]phenol
PubChem CID174284843
Molecular FormulaC33H39NO3
Molecular Weight497.68 g/mol
Exact Mass497.29
IUPAC Name4-[8-methoxy-5-[4-(4-propan-2-ylazocan-1-yl)phenyl]-2,3-dihydro-1-benzoxepin-4-yl]phenol
SMILESCOc1ccc2c(c1)OCCC(c1ccc(O)cc1)=C2c1ccc(N2CCCCC(C(C)C)CC2)cc1
InChIInChI=1S/C33H39NO3/c1-23(2)24-6-4-5-19-34(20-17-24)27-11-7-26(8-12-27)33-30(25-9-13-28(35)14-10-25)18-21-37-32-22-29(36-3)15-16-31(32)33/h7-16,22-24,35H,4-6,17-21H2,1-3H3
InChIKeyXFIAHGCCAQAFLP-UHFFFAOYSA-N
XLogP7.80
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.68
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3-[4-[4-(8-methoxy-4-phenyl-2,3-dihydro-1-benzoxepin-5-yl)phenyl]piperazin-1-yl]butyl-methylidyneazanium
CID 174284846
1-[4-[3-(4-fluorophenyl)-7-methoxy-2H-chromen-4-yl]phenyl]-4-propan-2-ylpiperazine
CID 171637428
4-[3-(4-fluorophenyl)-7-methoxy-2H-chromen-4-yl]phenol
CID 86199579
1-[4-(6-bromo-2-methoxy-7-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-4-(dimethoxymethyl)piperidine
CID 170705584
6-(4-hydroxyphenyl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7,8-dihydronaphthalen-2-ol
CID 171637557
CID 174285585
CID 174285585
4-(dimethoxymethyl)-1-[4-(2-phenyl-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)phenyl]piperidine
CID 134562587
1-[1-(4-methoxyphenyl)piperidin-4-yl]ethanamine
CID 139509898
1-[4-(1-cyclohexylethoxy)phenyl]piperidine
CID 154185560
[4-[7-methoxy-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3,4-dihydronaphthalen-2-yl]phenyl]boronic acid;hydrochloride
CID 171637490
4-(dimethoxymethyl)-1-[4-[7-(oxan-2-yloxy)-2H-chromen-4-yl]phenyl]piperidine
CID 170564476
[6-(4-methoxyphenyl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7,8-dihydronaphthalen-2-yl]boronic acid;hydrochloride
CID 171637515

Frequently Asked Questions

What is the IUPAC name of 4-[8-methoxy-5-[4-(4-propan-2-ylazocan-1-yl)phenyl]-2,3-dihydro-1-benzoxepin-4-yl]phenol?
The IUPAC name of 4-[8-methoxy-5-[4-(4-propan-2-ylazocan-1-yl)phenyl]-2,3-dihydro-1-benzoxepin-4-yl]phenol (CID 174284843) is 4-[8-methoxy-5-[4-(4-propan-2-ylazocan-1-yl)phenyl]-2,3-dihydro-1-benzoxepin-4-yl]phenol.
What is the SMILES notation for 4-[8-methoxy-5-[4-(4-propan-2-ylazocan-1-yl)phenyl]-2,3-dihydro-1-benzoxepin-4-yl]phenol?
The canonical SMILES for 4-[8-methoxy-5-[4-(4-propan-2-ylazocan-1-yl)phenyl]-2,3-dihydro-1-benzoxepin-4-yl]phenol is COc1ccc2c(c1)OCCC(c1ccc(O)cc1)=C2c1ccc(N2CCCCC(C(C)C)CC2)cc1.
What is the InChIKey of 4-[8-methoxy-5-[4-(4-propan-2-ylazocan-1-yl)phenyl]-2,3-dihydro-1-benzoxepin-4-yl]phenol?
The InChIKey is XFIAHGCCAQAFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39NO3/c1-23(2)24-6-4-5-19-34(20-17-24)27-11-7-26(8-12-27)33-30(25-9-13-28(35)14-10-25)18-21-37-32-22-29(36-3)15-16-31(32)33/h7-16,22-24,35H,4-6,17-21H2,1-3H3.
What are the key properties of 4-[8-methoxy-5-[4-(4-propan-2-ylazocan-1-yl)phenyl]-2,3-dihydro-1-benzoxepin-4-yl]phenol?
4-[8-methoxy-5-[4-(4-propan-2-ylazocan-1-yl)phenyl]-2,3-dihydro-1-benzoxepin-4-yl]phenol has a molecular weight of 497.68 g/mol, XLogP of 7.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-methoxy-5-[4-(4-propan-2-ylazocan-1-yl)phenyl]-2,3-dihydro-1-benzoxepin-4-yl]phenol is sourced from PubChem (CID 174284843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).