2-methylpropyl (2S)-2-[4-[2-methyl-4-[4-(4-methylphenyl)phenyl]phenyl]phenoxy]propanoate

C33H34O3 — CID 144549586

IUPAC2-methylpropyl (2S)-2-[4-[2-methyl-4-[4-(4-methylphenyl)phenyl]phenyl]phenoxy]propanoate
SMILESCc1ccc(-c2ccc(-c3ccc(-c4ccc(O[C@@H](C)C(=O)OCC(C)C)cc4)c(C)c3)cc2)cc1
InChIInChI=1S/C33H34O3/c1-22(2)21-35-33(34)25(5)36-31-17-14-29(15-18-31)32-19-16-30(20-24(32)4)28-12-10-27(11-13-28)26-8-6-23(3)7-9-26/h6-20,22,25H,21H2,1-5H3/t25-/m0/s1
InChIKeyBJCZEOJLISKTBS-VWLOTQADSA-N
MW478.63 g/mol
LogP8.27
Rot. Bonds8

About 2-methylpropyl (2S)-2-[4-[2-methyl-4-[4-(4-methylphenyl)phenyl]phenyl]phenoxy]propanoate

2-methylpropyl (2S)-2-[4-[2-methyl-4-[4-(4-methylphenyl)phenyl]phenyl]phenoxy]propanoate (PubChem CID 144549586) has the molecular formula C33H34O3 and a molecular weight of 478.63 g/mol. Its IUPAC name is 2-methylpropyl (2S)-2-[4-[2-methyl-4-[4-(4-methylphenyl)phenyl]phenyl]phenoxy]propanoate.

Molecular Properties

Compound Name2-methylpropyl (2S)-2-[4-[2-methyl-4-[4-(4-methylphenyl)phenyl]phenyl]phenoxy]propanoate
PubChem CID144549586
Molecular FormulaC33H34O3
Molecular Weight478.63 g/mol
Exact Mass478.25
IUPAC Name2-methylpropyl (2S)-2-[4-[2-methyl-4-[4-(4-methylphenyl)phenyl]phenyl]phenoxy]propanoate
SMILESCc1ccc(-c2ccc(-c3ccc(-c4ccc(O[C@@H](C)C(=O)OCC(C)C)cc4)c(C)c3)cc2)cc1
InChIInChI=1S/C33H34O3/c1-22(2)21-35-33(34)25(5)36-31-17-14-29(15-18-31)32-19-16-30(20-24(32)4)28-12-10-27(11-13-28)26-8-6-23(3)7-9-26/h6-20,22,25H,21H2,1-5H3/t25-/m0/s1
InChIKeyBJCZEOJLISKTBS-VWLOTQADSA-N
XLogP8.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.63
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-methylpropyl (2S)-2-[4-[2-methyl-4-[4-(4-methylphenyl)phenyl]phenyl]phenoxy]propanoate with MolForge

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Related Compounds

2-ethoxyethyl 2-[4-(4-methylphenyl)phenoxy]propanoate
CID 44635825
2-[4-(4-methylphenyl)phenoxy]propanoic acid
CID 16769111
ethyl 2-(4-phenylphenoxy)propanoate
CID 10956576
2,2,2-trifluoroethyl 2-(4-methylphenoxy)propanoate
CID 146526270
2-methylpropyl 2-(4-methyl-2-oxochromen-7-yl)oxypropanoate
CID 23883278
2-[4-(4-methylphenyl)phenoxy]propanehydrazide
CID 63568542
ethyl 2-[4-[2-chloro-4-(4-hexylphenyl)phenyl]phenoxy]propanoate
CID 169493145
2-(4-methylphenoxy)propyl 2,3-dimethylbutanoate
CID 169153466
(2S)-2-(4-methylphenoxy)propanoate
CID 6988515
methane;2-methoxyethyl 2-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate
CID 158424469
ethyl (2S)-2-(4-methoxyphenoxy)propanoate
CID 94606551
2-[4-(1-ethoxy-1-oxopropan-2-yl)oxyphenoxy]propanoic acid
CID 90478258

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2S)-2-[4-[2-methyl-4-[4-(4-methylphenyl)phenyl]phenyl]phenoxy]propanoate?
The IUPAC name of 2-methylpropyl (2S)-2-[4-[2-methyl-4-[4-(4-methylphenyl)phenyl]phenyl]phenoxy]propanoate (CID 144549586) is 2-methylpropyl (2S)-2-[4-[2-methyl-4-[4-(4-methylphenyl)phenyl]phenyl]phenoxy]propanoate.
What is the SMILES notation for 2-methylpropyl (2S)-2-[4-[2-methyl-4-[4-(4-methylphenyl)phenyl]phenyl]phenoxy]propanoate?
The canonical SMILES for 2-methylpropyl (2S)-2-[4-[2-methyl-4-[4-(4-methylphenyl)phenyl]phenyl]phenoxy]propanoate is Cc1ccc(-c2ccc(-c3ccc(-c4ccc(O[C@@H](C)C(=O)OCC(C)C)cc4)c(C)c3)cc2)cc1.
What is the InChIKey of 2-methylpropyl (2S)-2-[4-[2-methyl-4-[4-(4-methylphenyl)phenyl]phenyl]phenoxy]propanoate?
The InChIKey is BJCZEOJLISKTBS-VWLOTQADSA-N. The full InChI is InChI=1S/C33H34O3/c1-22(2)21-35-33(34)25(5)36-31-17-14-29(15-18-31)32-19-16-30(20-24(32)4)28-12-10-27(11-13-28)26-8-6-23(3)7-9-26/h6-20,22,25H,21H2,1-5H3/t25-/m0/s1.
What are the key properties of 2-methylpropyl (2S)-2-[4-[2-methyl-4-[4-(4-methylphenyl)phenyl]phenyl]phenoxy]propanoate?
2-methylpropyl (2S)-2-[4-[2-methyl-4-[4-(4-methylphenyl)phenyl]phenyl]phenoxy]propanoate has a molecular weight of 478.63 g/mol, XLogP of 8.27, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (2S)-2-[4-[2-methyl-4-[4-(4-methylphenyl)phenyl]phenyl]phenoxy]propanoate is sourced from PubChem (CID 144549586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).