1-[7-hydroxy-5-methyl-10-[4-(2-piperidin-1-ylethoxy)phenyl]phenanthren-2-yl]ethanone

C30H31NO3 — CID 10275916

IUPAC1-[7-hydroxy-5-methyl-10-[4-(2-piperidin-1-ylethoxy)phenyl]phenanthren-2-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)c(-c1ccc(OCCN3CCCCC3)cc1)cc1cc(O)cc(C)c12
InChIInChI=1S/C30H31NO3/c1-20-16-25(33)17-24-19-28(29-18-23(21(2)32)8-11-27(29)30(20)24)22-6-9-26(10-7-22)34-15-14-31-12-4-3-5-13-31/h6-11,16-19,33H,3-5,12-15H2,1-2H3
InChIKeyLYTYCEUQORRRRH-UHFFFAOYSA-N
MW453.58 g/mol
LogP6.74
Rot. Bonds6

About 1-[7-hydroxy-5-methyl-10-[4-(2-piperidin-1-ylethoxy)phenyl]phenanthren-2-yl]ethanone

1-[7-hydroxy-5-methyl-10-[4-(2-piperidin-1-ylethoxy)phenyl]phenanthren-2-yl]ethanone (PubChem CID 10275916) has the molecular formula C30H31NO3 and a molecular weight of 453.58 g/mol. Its IUPAC name is 1-[7-hydroxy-5-methyl-10-[4-(2-piperidin-1-ylethoxy)phenyl]phenanthren-2-yl]ethanone.

Molecular Properties

Compound Name1-[7-hydroxy-5-methyl-10-[4-(2-piperidin-1-ylethoxy)phenyl]phenanthren-2-yl]ethanone
PubChem CID10275916
Molecular FormulaC30H31NO3
Molecular Weight453.58 g/mol
Exact Mass453.23
IUPAC Name1-[7-hydroxy-5-methyl-10-[4-(2-piperidin-1-ylethoxy)phenyl]phenanthren-2-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)c(-c1ccc(OCCN3CCCCC3)cc1)cc1cc(O)cc(C)c12
InChIInChI=1S/C30H31NO3/c1-20-16-25(33)17-24-19-28(29-18-23(21(2)32)8-11-27(29)30(20)24)22-6-9-26(10-7-22)34-15-14-31-12-4-3-5-13-31/h6-11,16-19,33H,3-5,12-15H2,1-2H3
InChIKeyLYTYCEUQORRRRH-UHFFFAOYSA-N
XLogP6.74
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.58
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Bephenium Hydroxynaphthoate
CID 54678490
Benflurone
CID 54569
6-(4-Hydroxyphenyl)-5-({4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)naphthalen-2-ol
CID 9803972
Cbobnea
CID 9957516
12-[4-(2-Piperidin-1-ylethoxy)phenyl]-7,12-dihydrobenzo[a]anthracene-3,9-diol
CID 9804538
6-(4-Hydroxyphenyl)-5-(4-(2-(piperidin-1-yl)ethoxy)phenoxy)naphthalen-2-ol
CID 9848501
6-(4-Hydroxyphenyl)-5-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]naphthalen-2-ol;hydrochloride
CID 9957211
12-[4-(2-Piperidin-1-ylethoxy)phenyl]-7,12-dihydrobenzo[a]anthracene-3,10-diol
CID 10434655
12-[4-(2-Piperidin-1-ylethoxy)phenyl]-7,12-dihydrobenzo[a]anthracene-3,8-diol
CID 10479627
4-(6-hydroxy-1-(4-(2-(piperidin-1-yl)ethoxy)phenoxy)naphthalen-2-yl)-N,N-dimethylbenzamide
CID 11540768
6-(3-Hydroxyphenyl)-5-(4-(2-(piperidin-1-yl)ethoxy)phenoxy)naphthalen-2-ol
CID 12074176
4-{5-(4-Hydroxy-phenyl)-4-methyl-3-[4-(2-piperidin-1-yl-ethoxy)-phenyl]-furan-2-yl}-phenol
CID 10344612

Frequently Asked Questions

What is the IUPAC name of 1-[7-hydroxy-5-methyl-10-[4-(2-piperidin-1-ylethoxy)phenyl]phenanthren-2-yl]ethanone?
The IUPAC name of 1-[7-hydroxy-5-methyl-10-[4-(2-piperidin-1-ylethoxy)phenyl]phenanthren-2-yl]ethanone (CID 10275916) is 1-[7-hydroxy-5-methyl-10-[4-(2-piperidin-1-ylethoxy)phenyl]phenanthren-2-yl]ethanone.
What is the SMILES notation for 1-[7-hydroxy-5-methyl-10-[4-(2-piperidin-1-ylethoxy)phenyl]phenanthren-2-yl]ethanone?
The canonical SMILES for 1-[7-hydroxy-5-methyl-10-[4-(2-piperidin-1-ylethoxy)phenyl]phenanthren-2-yl]ethanone is CC(=O)c1ccc2c(c1)c(-c1ccc(OCCN3CCCCC3)cc1)cc1cc(O)cc(C)c12.
What is the InChIKey of 1-[7-hydroxy-5-methyl-10-[4-(2-piperidin-1-ylethoxy)phenyl]phenanthren-2-yl]ethanone?
The InChIKey is LYTYCEUQORRRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO3/c1-20-16-25(33)17-24-19-28(29-18-23(21(2)32)8-11-27(29)30(20)24)22-6-9-26(10-7-22)34-15-14-31-12-4-3-5-13-31/h6-11,16-19,33H,3-5,12-15H2,1-2H3.
What are the key properties of 1-[7-hydroxy-5-methyl-10-[4-(2-piperidin-1-ylethoxy)phenyl]phenanthren-2-yl]ethanone?
1-[7-hydroxy-5-methyl-10-[4-(2-piperidin-1-ylethoxy)phenyl]phenanthren-2-yl]ethanone has a molecular weight of 453.58 g/mol, XLogP of 6.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-hydroxy-5-methyl-10-[4-(2-piperidin-1-ylethoxy)phenyl]phenanthren-2-yl]ethanone is sourced from PubChem (CID 10275916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).