4-methyl-9-[4-(2-piperidin-1-ylethoxy)phenyl]-7-prop-1-en-2-ylphenanthren-2-ol

C31H33NO2 — CID 10994057

IUPAC4-methyl-9-[4-(2-piperidin-1-ylethoxy)phenyl]-7-prop-1-en-2-ylphenanthren-2-ol
SMILESC=C(C)c1ccc2c(c1)c(-c1ccc(OCCN3CCCCC3)cc1)cc1cc(O)cc(C)c12
InChIInChI=1S/C31H33NO2/c1-21(2)24-9-12-28-30(19-24)29(20-25-18-26(33)17-22(3)31(25)28)23-7-10-27(11-8-23)34-16-15-32-13-5-4-6-14-32/h7-12,17-20,33H,1,4-6,13-16H2,2-3H3
InChIKeySRTXEUWYNWJPNW-UHFFFAOYSA-N
MW451.61 g/mol
LogP7.57
Rot. Bonds6

About 4-methyl-9-[4-(2-piperidin-1-ylethoxy)phenyl]-7-prop-1-en-2-ylphenanthren-2-ol

4-methyl-9-[4-(2-piperidin-1-ylethoxy)phenyl]-7-prop-1-en-2-ylphenanthren-2-ol (PubChem CID 10994057) has the molecular formula C31H33NO2 and a molecular weight of 451.61 g/mol. Its IUPAC name is 4-methyl-9-[4-(2-piperidin-1-ylethoxy)phenyl]-7-prop-1-en-2-ylphenanthren-2-ol.

Molecular Properties

Compound Name4-methyl-9-[4-(2-piperidin-1-ylethoxy)phenyl]-7-prop-1-en-2-ylphenanthren-2-ol
PubChem CID10994057
Molecular FormulaC31H33NO2
Molecular Weight451.61 g/mol
Exact Mass451.25
IUPAC Name4-methyl-9-[4-(2-piperidin-1-ylethoxy)phenyl]-7-prop-1-en-2-ylphenanthren-2-ol
SMILESC=C(C)c1ccc2c(c1)c(-c1ccc(OCCN3CCCCC3)cc1)cc1cc(O)cc(C)c12
InChIInChI=1S/C31H33NO2/c1-21(2)24-9-12-28-30(19-24)29(20-25-18-26(33)17-22(3)31(25)28)23-7-10-27(11-8-23)34-16-15-32-13-5-4-6-14-32/h7-12,17-20,33H,1,4-6,13-16H2,2-3H3
InChIKeySRTXEUWYNWJPNW-UHFFFAOYSA-N
XLogP7.57
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-9-[4-(2-piperidin-1-ylethoxy)phenyl]-7-prop-1-en-2-ylphenanthren-2-ol?
The IUPAC name of 4-methyl-9-[4-(2-piperidin-1-ylethoxy)phenyl]-7-prop-1-en-2-ylphenanthren-2-ol (CID 10994057) is 4-methyl-9-[4-(2-piperidin-1-ylethoxy)phenyl]-7-prop-1-en-2-ylphenanthren-2-ol.
What is the SMILES notation for 4-methyl-9-[4-(2-piperidin-1-ylethoxy)phenyl]-7-prop-1-en-2-ylphenanthren-2-ol?
The canonical SMILES for 4-methyl-9-[4-(2-piperidin-1-ylethoxy)phenyl]-7-prop-1-en-2-ylphenanthren-2-ol is C=C(C)c1ccc2c(c1)c(-c1ccc(OCCN3CCCCC3)cc1)cc1cc(O)cc(C)c12.
What is the InChIKey of 4-methyl-9-[4-(2-piperidin-1-ylethoxy)phenyl]-7-prop-1-en-2-ylphenanthren-2-ol?
The InChIKey is SRTXEUWYNWJPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO2/c1-21(2)24-9-12-28-30(19-24)29(20-25-18-26(33)17-22(3)31(25)28)23-7-10-27(11-8-23)34-16-15-32-13-5-4-6-14-32/h7-12,17-20,33H,1,4-6,13-16H2,2-3H3.
What are the key properties of 4-methyl-9-[4-(2-piperidin-1-ylethoxy)phenyl]-7-prop-1-en-2-ylphenanthren-2-ol?
4-methyl-9-[4-(2-piperidin-1-ylethoxy)phenyl]-7-prop-1-en-2-ylphenanthren-2-ol has a molecular weight of 451.61 g/mol, XLogP of 7.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-9-[4-(2-piperidin-1-ylethoxy)phenyl]-7-prop-1-en-2-ylphenanthren-2-ol is sourced from PubChem (CID 10994057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).