12-[4-(2-piperidin-1-ylethoxy)phenyl]-7,12-dihydrobenzo[a]anthracene-3,8-diol

C31H31NO3 — CID 10479627

IUPAC12-[4-(2-piperidin-1-ylethoxy)phenyl]-7,12-dihydrobenzo[a]anthracene-3,8-diol
SMILESOc1ccc2c3c(ccc2c1)Cc1c(O)cccc1C3c1ccc(OCCN2CCCCC2)cc1
InChIInChI=1S/C31H31NO3/c33-24-11-14-26-22(19-24)7-8-23-20-28-27(5-4-6-29(28)34)30(31(23)26)21-9-12-25(13-10-21)35-18-17-32-15-2-1-3-16-32/h4-14,19,30,33-34H,1-3,15-18,20H2
InChIKeyDLCGHEAGXLUOOT-UHFFFAOYSA-N
MW465.59 g/mol
LogP6.20
Rot. Bonds5

About 12-[4-(2-piperidin-1-ylethoxy)phenyl]-7,12-dihydrobenzo[a]anthracene-3,8-diol

12-[4-(2-piperidin-1-ylethoxy)phenyl]-7,12-dihydrobenzo[a]anthracene-3,8-diol (PubChem CID 10479627) has the molecular formula C31H31NO3 and a molecular weight of 465.59 g/mol. Its IUPAC name is 12-[4-(2-piperidin-1-ylethoxy)phenyl]-7,12-dihydrobenzo[a]anthracene-3,8-diol.

Molecular Properties

Compound Name12-[4-(2-piperidin-1-ylethoxy)phenyl]-7,12-dihydrobenzo[a]anthracene-3,8-diol
PubChem CID10479627
Molecular FormulaC31H31NO3
Molecular Weight465.59 g/mol
Exact Mass465.23
IUPAC Name12-[4-(2-piperidin-1-ylethoxy)phenyl]-7,12-dihydrobenzo[a]anthracene-3,8-diol
SMILESOc1ccc2c3c(ccc2c1)Cc1c(O)cccc1C3c1ccc(OCCN2CCCCC2)cc1
InChIInChI=1S/C31H31NO3/c33-24-11-14-26-22(19-24)7-8-23-20-28-27(5-4-6-29(28)34)30(31(23)26)21-9-12-25(13-10-21)35-18-17-32-15-2-1-3-16-32/h4-14,19,30,33-34H,1-3,15-18,20H2
InChIKeyDLCGHEAGXLUOOT-UHFFFAOYSA-N
XLogP6.20
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.59
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 12-[4-(2-piperidin-1-ylethoxy)phenyl]-7,12-dihydrobenzo[a]anthracene-3,8-diol?
The IUPAC name of 12-[4-(2-piperidin-1-ylethoxy)phenyl]-7,12-dihydrobenzo[a]anthracene-3,8-diol (CID 10479627) is 12-[4-(2-piperidin-1-ylethoxy)phenyl]-7,12-dihydrobenzo[a]anthracene-3,8-diol.
What is the SMILES notation for 12-[4-(2-piperidin-1-ylethoxy)phenyl]-7,12-dihydrobenzo[a]anthracene-3,8-diol?
The canonical SMILES for 12-[4-(2-piperidin-1-ylethoxy)phenyl]-7,12-dihydrobenzo[a]anthracene-3,8-diol is Oc1ccc2c3c(ccc2c1)Cc1c(O)cccc1C3c1ccc(OCCN2CCCCC2)cc1.
What is the InChIKey of 12-[4-(2-piperidin-1-ylethoxy)phenyl]-7,12-dihydrobenzo[a]anthracene-3,8-diol?
The InChIKey is DLCGHEAGXLUOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO3/c33-24-11-14-26-22(19-24)7-8-23-20-28-27(5-4-6-29(28)34)30(31(23)26)21-9-12-25(13-10-21)35-18-17-32-15-2-1-3-16-32/h4-14,19,30,33-34H,1-3,15-18,20H2.
What are the key properties of 12-[4-(2-piperidin-1-ylethoxy)phenyl]-7,12-dihydrobenzo[a]anthracene-3,8-diol?
12-[4-(2-piperidin-1-ylethoxy)phenyl]-7,12-dihydrobenzo[a]anthracene-3,8-diol has a molecular weight of 465.59 g/mol, XLogP of 6.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(2-piperidin-1-ylethoxy)phenyl]-7,12-dihydrobenzo[a]anthracene-3,8-diol is sourced from PubChem (CID 10479627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).