1-[3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol

C28H28ClNO2 — CID 66758140

IUPAC1-[3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol
SMILESOC1(c2ccc(Cl)cc2)CCN(CCC=C2c3ccccc3COc3ccccc32)CC1
InChIInChI=1S/C28H28ClNO2/c29-23-13-11-22(12-14-23)28(31)15-18-30(19-16-28)17-5-9-25-24-7-2-1-6-21(24)20-32-27-10-4-3-8-26(25)27/h1-4,6-14,31H,5,15-20H2
InChIKeyDAVYUIGPWXYQCR-UHFFFAOYSA-N
MW445.99 g/mol
LogP6.04
Rot. Bonds4

About 1-[3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol

1-[3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol (PubChem CID 66758140) has the molecular formula C28H28ClNO2 and a molecular weight of 445.99 g/mol. Its IUPAC name is 1-[3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol.

Molecular Properties

Compound Name1-[3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol
PubChem CID66758140
Molecular FormulaC28H28ClNO2
Molecular Weight445.99 g/mol
Exact Mass445.18
IUPAC Name1-[3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol
SMILESOC1(c2ccc(Cl)cc2)CCN(CCC=C2c3ccccc3COc3ccccc32)CC1
InChIInChI=1S/C28H28ClNO2/c29-23-13-11-22(12-14-23)28(31)15-18-30(19-16-28)17-5-9-25-24-7-2-1-6-21(24)20-32-27-10-4-3-8-26(25)27/h1-4,6-14,31H,5,15-20H2
InChIKeyDAVYUIGPWXYQCR-UHFFFAOYSA-N
XLogP6.04
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.99
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol?
The IUPAC name of 1-[3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol (CID 66758140) is 1-[3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol.
What is the SMILES notation for 1-[3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol?
The canonical SMILES for 1-[3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol is OC1(c2ccc(Cl)cc2)CCN(CCC=C2c3ccccc3COc3ccccc32)CC1.
What is the InChIKey of 1-[3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol?
The InChIKey is DAVYUIGPWXYQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClNO2/c29-23-13-11-22(12-14-23)28(31)15-18-30(19-16-28)17-5-9-25-24-7-2-1-6-21(24)20-32-27-10-4-3-8-26(25)27/h1-4,6-14,31H,5,15-20H2.
What are the key properties of 1-[3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol?
1-[3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol has a molecular weight of 445.99 g/mol, XLogP of 6.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol is sourced from PubChem (CID 66758140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).