3-(4-methylphenoxy)propane-1,2-diol;2-[4-[2-[4-(2-phenylethyl)phenyl]ethyl]phenoxy]ethanol

C34H40O5 — CID 91516584

IUPAC3-(4-methylphenoxy)propane-1,2-diol;2-[4-[2-[4-(2-phenylethyl)phenyl]ethyl]phenoxy]ethanol
SMILESCc1ccc(OCC(O)CO)cc1.OCCOc1ccc(CCc2ccc(CCc3ccccc3)cc2)cc1
InChIInChI=1S/C24H26O2.C10H14O3/c25-18-19-26-24-16-14-23(15-17-24)13-12-22-10-8-21(9-11-22)7-6-20-4-2-1-3-5-20;1-8-2-4-10(5-3-8)13-7-9(12)6-11/h1-5,8-11,14-17,25H,6-7,12-13,18-19H2;2-5,9,11-12H,6-7H2,1H3
InChIKeyNPPODQKRWPVXSX-UHFFFAOYSA-N
MW528.69 g/mol
LogP5.36
Rot. Bonds13

About 3-(4-methylphenoxy)propane-1,2-diol;2-[4-[2-[4-(2-phenylethyl)phenyl]ethyl]phenoxy]ethanol

3-(4-methylphenoxy)propane-1,2-diol;2-[4-[2-[4-(2-phenylethyl)phenyl]ethyl]phenoxy]ethanol (PubChem CID 91516584) has the molecular formula C34H40O5 and a molecular weight of 528.69 g/mol. Its IUPAC name is 3-(4-methylphenoxy)propane-1,2-diol;2-[4-[2-[4-(2-phenylethyl)phenyl]ethyl]phenoxy]ethanol.

Molecular Properties

Compound Name3-(4-methylphenoxy)propane-1,2-diol;2-[4-[2-[4-(2-phenylethyl)phenyl]ethyl]phenoxy]ethanol
PubChem CID91516584
Molecular FormulaC34H40O5
Molecular Weight528.69 g/mol
Exact Mass528.29
IUPAC Name3-(4-methylphenoxy)propane-1,2-diol;2-[4-[2-[4-(2-phenylethyl)phenyl]ethyl]phenoxy]ethanol
SMILESCc1ccc(OCC(O)CO)cc1.OCCOc1ccc(CCc2ccc(CCc3ccccc3)cc2)cc1
InChIInChI=1S/C24H26O2.C10H14O3/c25-18-19-26-24-16-14-23(15-17-24)13-12-22-10-8-21(9-11-22)7-6-20-4-2-1-3-5-20;1-8-2-4-10(5-3-8)13-7-9(12)6-11/h1-5,8-11,14-17,25H,6-7,12-13,18-19H2;2-5,9,11-12H,6-7H2,1H3
InChIKeyNPPODQKRWPVXSX-UHFFFAOYSA-N
XLogP5.36
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.69
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]phenoxy]propane-1,2-diol
CID 59739341
3-phenoxypropane-1,2-diol
CID 158587241
3-phenoxypropane-1,2-diol
CID 10857
3-[4-[N-[4-(2,3-dihydroxypropoxy)phenyl]-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]anilino]phenoxy]propane-1,2-diol
CID 58892559
1-methyl-4-(2-phenylethoxy)benzene;dihydrochloride
CID 174678575
actinium;3-phenoxypropane-1,2-diol
CID 22981458
dibenzyl-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]azanium
CID 7105877
(2R)-3-(4-pentadecylphenoxy)propane-1,2-diol
CID 95907091
3-[4-(N-[4-(2,3-dihydroxypropoxy)phenyl]-4-phenylanilino)phenoxy]propane-1,2-diol
CID 58892567
1-[methyl-[2-(4-methylphenoxy)ethyl]amino]-3-(4-phenylphenoxy)propan-2-ol
CID 18278682
(2S)-1-[[(2R)-1-[4-(2-hydroxyethoxy)phenyl]propan-2-yl]-[(1R)-1-hydroxy-2-phenylethyl]amino]-3-phenoxypropan-2-ol
CID 67933235
(2S)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-methylphenoxy)propan-2-ol
CID 8741479

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenoxy)propane-1,2-diol;2-[4-[2-[4-(2-phenylethyl)phenyl]ethyl]phenoxy]ethanol?
The IUPAC name of 3-(4-methylphenoxy)propane-1,2-diol;2-[4-[2-[4-(2-phenylethyl)phenyl]ethyl]phenoxy]ethanol (CID 91516584) is 3-(4-methylphenoxy)propane-1,2-diol;2-[4-[2-[4-(2-phenylethyl)phenyl]ethyl]phenoxy]ethanol.
What is the SMILES notation for 3-(4-methylphenoxy)propane-1,2-diol;2-[4-[2-[4-(2-phenylethyl)phenyl]ethyl]phenoxy]ethanol?
The canonical SMILES for 3-(4-methylphenoxy)propane-1,2-diol;2-[4-[2-[4-(2-phenylethyl)phenyl]ethyl]phenoxy]ethanol is Cc1ccc(OCC(O)CO)cc1.OCCOc1ccc(CCc2ccc(CCc3ccccc3)cc2)cc1.
What is the InChIKey of 3-(4-methylphenoxy)propane-1,2-diol;2-[4-[2-[4-(2-phenylethyl)phenyl]ethyl]phenoxy]ethanol?
The InChIKey is NPPODQKRWPVXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O2.C10H14O3/c25-18-19-26-24-16-14-23(15-17-24)13-12-22-10-8-21(9-11-22)7-6-20-4-2-1-3-5-20;1-8-2-4-10(5-3-8)13-7-9(12)6-11/h1-5,8-11,14-17,25H,6-7,12-13,18-19H2;2-5,9,11-12H,6-7H2,1H3.
What are the key properties of 3-(4-methylphenoxy)propane-1,2-diol;2-[4-[2-[4-(2-phenylethyl)phenyl]ethyl]phenoxy]ethanol?
3-(4-methylphenoxy)propane-1,2-diol;2-[4-[2-[4-(2-phenylethyl)phenyl]ethyl]phenoxy]ethanol has a molecular weight of 528.69 g/mol, XLogP of 5.36, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenoxy)propane-1,2-diol;2-[4-[2-[4-(2-phenylethyl)phenyl]ethyl]phenoxy]ethanol is sourced from PubChem (CID 91516584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).