7,7-bis(2-ethoxyethyl)-3-methoxy-9-phenyl-2-piperidin-1-ylbenzo[c]fluoren-5-ol

C37H43NO4 — CID 170010702

IUPAC7,7-bis(2-ethoxyethyl)-3-methoxy-9-phenyl-2-piperidin-1-ylbenzo[c]fluoren-5-ol
SMILESCCOCCC1(CCOCC)c2cc(-c3ccccc3)ccc2-c2c1cc(O)c1cc(OC)c(N3CCCCC3)cc21
InChIInChI=1S/C37H43NO4/c1-4-41-20-16-37(17-21-42-5-2)31-22-27(26-12-8-6-9-13-26)14-15-28(31)36-30-23-33(38-18-10-7-11-19-38)35(40-3)24-29(30)34(39)25-32(36)37/h6,8-9,12-15,22-25,39H,4-5,7,10-11,16-21H2,1-3H3
InChIKeyKHTFOSPMDVUZMG-UHFFFAOYSA-N
MW565.75 g/mol
LogP8.33
Rot. Bonds11

About 7,7-bis(2-ethoxyethyl)-3-methoxy-9-phenyl-2-piperidin-1-ylbenzo[c]fluoren-5-ol

7,7-bis(2-ethoxyethyl)-3-methoxy-9-phenyl-2-piperidin-1-ylbenzo[c]fluoren-5-ol (PubChem CID 170010702) has the molecular formula C37H43NO4 and a molecular weight of 565.75 g/mol. Its IUPAC name is 7,7-bis(2-ethoxyethyl)-3-methoxy-9-phenyl-2-piperidin-1-ylbenzo[c]fluoren-5-ol.

Molecular Properties

Compound Name7,7-bis(2-ethoxyethyl)-3-methoxy-9-phenyl-2-piperidin-1-ylbenzo[c]fluoren-5-ol
PubChem CID170010702
Molecular FormulaC37H43NO4
Molecular Weight565.75 g/mol
Exact Mass565.32
IUPAC Name7,7-bis(2-ethoxyethyl)-3-methoxy-9-phenyl-2-piperidin-1-ylbenzo[c]fluoren-5-ol
SMILESCCOCCC1(CCOCC)c2cc(-c3ccccc3)ccc2-c2c1cc(O)c1cc(OC)c(N3CCCCC3)cc21
InChIInChI=1S/C37H43NO4/c1-4-41-20-16-37(17-21-42-5-2)31-22-27(26-12-8-6-9-13-26)14-15-28(31)36-30-23-33(38-18-10-7-11-19-38)35(40-3)24-29(30)34(39)25-32(36)37/h6,8-9,12-15,22-25,39H,4-5,7,10-11,16-21H2,1-3H3
InChIKeyKHTFOSPMDVUZMG-UHFFFAOYSA-N
XLogP8.33
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.75
LogP ≤ 58.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,7-bis(2-ethoxyethyl)-3-methoxy-9-phenyl-2-piperidin-1-ylbenzo[c]fluoren-5-ol?
The IUPAC name of 7,7-bis(2-ethoxyethyl)-3-methoxy-9-phenyl-2-piperidin-1-ylbenzo[c]fluoren-5-ol (CID 170010702) is 7,7-bis(2-ethoxyethyl)-3-methoxy-9-phenyl-2-piperidin-1-ylbenzo[c]fluoren-5-ol.
What is the SMILES notation for 7,7-bis(2-ethoxyethyl)-3-methoxy-9-phenyl-2-piperidin-1-ylbenzo[c]fluoren-5-ol?
The canonical SMILES for 7,7-bis(2-ethoxyethyl)-3-methoxy-9-phenyl-2-piperidin-1-ylbenzo[c]fluoren-5-ol is CCOCCC1(CCOCC)c2cc(-c3ccccc3)ccc2-c2c1cc(O)c1cc(OC)c(N3CCCCC3)cc21.
What is the InChIKey of 7,7-bis(2-ethoxyethyl)-3-methoxy-9-phenyl-2-piperidin-1-ylbenzo[c]fluoren-5-ol?
The InChIKey is KHTFOSPMDVUZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43NO4/c1-4-41-20-16-37(17-21-42-5-2)31-22-27(26-12-8-6-9-13-26)14-15-28(31)36-30-23-33(38-18-10-7-11-19-38)35(40-3)24-29(30)34(39)25-32(36)37/h6,8-9,12-15,22-25,39H,4-5,7,10-11,16-21H2,1-3H3.
What are the key properties of 7,7-bis(2-ethoxyethyl)-3-methoxy-9-phenyl-2-piperidin-1-ylbenzo[c]fluoren-5-ol?
7,7-bis(2-ethoxyethyl)-3-methoxy-9-phenyl-2-piperidin-1-ylbenzo[c]fluoren-5-ol has a molecular weight of 565.75 g/mol, XLogP of 8.33, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-bis(2-ethoxyethyl)-3-methoxy-9-phenyl-2-piperidin-1-ylbenzo[c]fluoren-5-ol is sourced from PubChem (CID 170010702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).