3-[2-chloro-4-[2-(3,4-dimethylphenyl)-1-(3-methylphenyl)ethyl]phenoxy]propane-1,2-diol

C26H29ClO3 — CID 67962032

IUPAC3-[2-chloro-4-[2-(3,4-dimethylphenyl)-1-(3-methylphenyl)ethyl]phenoxy]propane-1,2-diol
SMILESCc1cccc(C(Cc2ccc(C)c(C)c2)c2ccc(OCC(O)CO)c(Cl)c2)c1
InChIInChI=1S/C26H29ClO3/c1-17-5-4-6-21(11-17)24(13-20-8-7-18(2)19(3)12-20)22-9-10-26(25(27)14-22)30-16-23(29)15-28/h4-12,14,23-24,28-29H,13,15-16H2,1-3H3
InChIKeyKHAFONIPQWAQNZ-UHFFFAOYSA-N
MW424.97 g/mol
LogP5.37
Rot. Bonds8

About 3-[2-chloro-4-[2-(3,4-dimethylphenyl)-1-(3-methylphenyl)ethyl]phenoxy]propane-1,2-diol

3-[2-chloro-4-[2-(3,4-dimethylphenyl)-1-(3-methylphenyl)ethyl]phenoxy]propane-1,2-diol (PubChem CID 67962032) has the molecular formula C26H29ClO3 and a molecular weight of 424.97 g/mol. Its IUPAC name is 3-[2-chloro-4-[2-(3,4-dimethylphenyl)-1-(3-methylphenyl)ethyl]phenoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[2-chloro-4-[2-(3,4-dimethylphenyl)-1-(3-methylphenyl)ethyl]phenoxy]propane-1,2-diol
PubChem CID67962032
Molecular FormulaC26H29ClO3
Molecular Weight424.97 g/mol
Exact Mass424.18
IUPAC Name3-[2-chloro-4-[2-(3,4-dimethylphenyl)-1-(3-methylphenyl)ethyl]phenoxy]propane-1,2-diol
SMILESCc1cccc(C(Cc2ccc(C)c(C)c2)c2ccc(OCC(O)CO)c(Cl)c2)c1
InChIInChI=1S/C26H29ClO3/c1-17-5-4-6-21(11-17)24(13-20-8-7-18(2)19(3)12-20)22-9-10-26(25(27)14-22)30-16-23(29)15-28/h4-12,14,23-24,28-29H,13,15-16H2,1-3H3
InChIKeyKHAFONIPQWAQNZ-UHFFFAOYSA-N
XLogP5.37
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.97
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-(2-methoxy-4-methylphenoxy)propane-1,2-diol
CID 58551347
1-(3-chlorophenoxy)-3-(3,4-dimethylphenyl)propan-2-ol
CID 105081897
4-[bromo-(3-methylphenyl)methyl]-2-chloro-1-methoxybenzene
CID 63439421
2-(3-chlorophenyl)-3-(3,4-dimethylphenyl)propan-1-ol
CID 79443229
(2R)-1-(2-chloro-4-methylphenoxy)-3-methoxypropan-2-ol
CID 167829442
1-(2-chloro-4-methylphenyl)-3-(3,4-dimethylphenyl)propan-2-ol
CID 106867310
1-(3,4-dimethylphenyl)-4-(3-methylphenyl)butan-2-ol
CID 63520342
1-[7-(2,3-dihydroxypropoxy)-1-benzofuran-2-yl]ethanone
CID 13130644
3-[2-[(1R)-1-hydroxyethyl]-4-methylphenoxy]propane-1,2-diol
CID 82849372
3-chloro-4-[(2R)-2,3-dihydroxypropoxy]benzamide
CID 69145581
4-[2-chloro-2-(3-methylphenyl)ethyl]-1,2-dimethoxybenzene
CID 63016812
3-(3-chloro-4-fluorophenyl)-2-(3-methylphenyl)propan-1-ol
CID 103041993

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-[2-(3,4-dimethylphenyl)-1-(3-methylphenyl)ethyl]phenoxy]propane-1,2-diol?
The IUPAC name of 3-[2-chloro-4-[2-(3,4-dimethylphenyl)-1-(3-methylphenyl)ethyl]phenoxy]propane-1,2-diol (CID 67962032) is 3-[2-chloro-4-[2-(3,4-dimethylphenyl)-1-(3-methylphenyl)ethyl]phenoxy]propane-1,2-diol.
What is the SMILES notation for 3-[2-chloro-4-[2-(3,4-dimethylphenyl)-1-(3-methylphenyl)ethyl]phenoxy]propane-1,2-diol?
The canonical SMILES for 3-[2-chloro-4-[2-(3,4-dimethylphenyl)-1-(3-methylphenyl)ethyl]phenoxy]propane-1,2-diol is Cc1cccc(C(Cc2ccc(C)c(C)c2)c2ccc(OCC(O)CO)c(Cl)c2)c1.
What is the InChIKey of 3-[2-chloro-4-[2-(3,4-dimethylphenyl)-1-(3-methylphenyl)ethyl]phenoxy]propane-1,2-diol?
The InChIKey is KHAFONIPQWAQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClO3/c1-17-5-4-6-21(11-17)24(13-20-8-7-18(2)19(3)12-20)22-9-10-26(25(27)14-22)30-16-23(29)15-28/h4-12,14,23-24,28-29H,13,15-16H2,1-3H3.
What are the key properties of 3-[2-chloro-4-[2-(3,4-dimethylphenyl)-1-(3-methylphenyl)ethyl]phenoxy]propane-1,2-diol?
3-[2-chloro-4-[2-(3,4-dimethylphenyl)-1-(3-methylphenyl)ethyl]phenoxy]propane-1,2-diol has a molecular weight of 424.97 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-[2-(3,4-dimethylphenyl)-1-(3-methylphenyl)ethyl]phenoxy]propane-1,2-diol is sourced from PubChem (CID 67962032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).