5-hydroxy-1-[4-methoxy-3-(2-phenylethoxy)phenyl]-12-phenyldodecan-3-one

C33H42O4 — CID 163096577

IUPAC5-hydroxy-1-[4-methoxy-3-(2-phenylethoxy)phenyl]-12-phenyldodecan-3-one
SMILESCOc1ccc(CCC(=O)CC(O)CCCCCCCc2ccccc2)cc1OCCc1ccccc1
InChIInChI=1S/C33H42O4/c1-36-32-22-20-29(25-33(32)37-24-23-28-16-10-6-11-17-28)19-21-31(35)26-30(34)18-12-4-2-3-7-13-27-14-8-5-9-15-27/h5-6,8-11,14-17,20,22,25,30,34H,2-4,7,12-13,18-19,21,23-24,26H2,1H3
InChIKeyMURHDWOLTOKTFP-UHFFFAOYSA-N
MW502.70 g/mol
LogP7.15
Rot. Bonds18

About 5-hydroxy-1-[4-methoxy-3-(2-phenylethoxy)phenyl]-12-phenyldodecan-3-one

5-hydroxy-1-[4-methoxy-3-(2-phenylethoxy)phenyl]-12-phenyldodecan-3-one (PubChem CID 163096577) has the molecular formula C33H42O4 and a molecular weight of 502.70 g/mol. Its IUPAC name is 5-hydroxy-1-[4-methoxy-3-(2-phenylethoxy)phenyl]-12-phenyldodecan-3-one.

Molecular Properties

Compound Name5-hydroxy-1-[4-methoxy-3-(2-phenylethoxy)phenyl]-12-phenyldodecan-3-one
PubChem CID163096577
Molecular FormulaC33H42O4
Molecular Weight502.70 g/mol
Exact Mass502.31
IUPAC Name5-hydroxy-1-[4-methoxy-3-(2-phenylethoxy)phenyl]-12-phenyldodecan-3-one
SMILESCOc1ccc(CCC(=O)CC(O)CCCCCCCc2ccccc2)cc1OCCc1ccccc1
InChIInChI=1S/C33H42O4/c1-36-32-22-20-29(25-33(32)37-24-23-28-16-10-6-11-17-28)19-21-31(35)26-30(34)18-12-4-2-3-7-13-27-14-8-5-9-15-27/h5-6,8-11,14-17,20,22,25,30,34H,2-4,7,12-13,18-19,21,23-24,26H2,1H3
InChIKeyMURHDWOLTOKTFP-UHFFFAOYSA-N
XLogP7.15
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.70
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-hydroxy-1-[4-methoxy-3-(2-phenylethoxy)phenyl]-12-phenyldodecan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5S,10S)-1-(3,4-dimethoxyphenyl)-5-hydroxy-10-(hydroxymethyl)-12-phenyldodecan-3-one
CID 162896568
1-[3-[(8-ethyl-6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-5-hydroxy-12-phenyldodecan-3-one
CID 163098453
(5S)-1-(3,4-dimethoxyphenyl)-5-hydroxy-12-(2-pentylphenyl)dodecan-3-one
CID 162887606
(5R)-5-hydroxy-1-[4-hydroxy-3-(3-phenylpropoxy)phenyl]octan-3-one
CID 163100079
(5S,7S)-5-hydroxy-7-(2-hydroxyethyl)-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-12-phenyldodecan-3-one
CID 162826866
(5S)-5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-12-(2-pentylphenyl)dodecan-3-one
CID 163102221
(5S)-12-[3-(ethylamino)phenyl]-5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]dodecan-3-one
CID 162834669
(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one;(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-3-one;(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one
CID 167592723
5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-12-[3-(2-hydroxypropylamino)phenyl]dodecan-3-one
CID 163100795
ethanol;5-hydroxy-1-(3-hydroxy-4-methoxyphenyl)decan-3-one
CID 175608112
1-[3-[(8-ethyl-6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-5-hydroxyundecan-3-one
CID 162959059
1-[3-[(8S)-12-[3-[(8-ethyl-6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-8-hydroxy-10-oxododecyl]phenyl]-2-methylguanidine
CID 163083685

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-1-[4-methoxy-3-(2-phenylethoxy)phenyl]-12-phenyldodecan-3-one?
The IUPAC name of 5-hydroxy-1-[4-methoxy-3-(2-phenylethoxy)phenyl]-12-phenyldodecan-3-one (CID 163096577) is 5-hydroxy-1-[4-methoxy-3-(2-phenylethoxy)phenyl]-12-phenyldodecan-3-one.
What is the SMILES notation for 5-hydroxy-1-[4-methoxy-3-(2-phenylethoxy)phenyl]-12-phenyldodecan-3-one?
The canonical SMILES for 5-hydroxy-1-[4-methoxy-3-(2-phenylethoxy)phenyl]-12-phenyldodecan-3-one is COc1ccc(CCC(=O)CC(O)CCCCCCCc2ccccc2)cc1OCCc1ccccc1.
What is the InChIKey of 5-hydroxy-1-[4-methoxy-3-(2-phenylethoxy)phenyl]-12-phenyldodecan-3-one?
The InChIKey is MURHDWOLTOKTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42O4/c1-36-32-22-20-29(25-33(32)37-24-23-28-16-10-6-11-17-28)19-21-31(35)26-30(34)18-12-4-2-3-7-13-27-14-8-5-9-15-27/h5-6,8-11,14-17,20,22,25,30,34H,2-4,7,12-13,18-19,21,23-24,26H2,1H3.
What are the key properties of 5-hydroxy-1-[4-methoxy-3-(2-phenylethoxy)phenyl]-12-phenyldodecan-3-one?
5-hydroxy-1-[4-methoxy-3-(2-phenylethoxy)phenyl]-12-phenyldodecan-3-one has a molecular weight of 502.70 g/mol, XLogP of 7.15, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-1-[4-methoxy-3-(2-phenylethoxy)phenyl]-12-phenyldodecan-3-one is sourced from PubChem (CID 163096577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).