ethyl 2-methyl-2-[4-[4-(2-phenylmethoxyethyl)phenyl]phenyl]propanoate

C27H30O3 — CID 118254752

IUPACethyl 2-methyl-2-[4-[4-(2-phenylmethoxyethyl)phenyl]phenyl]propanoate
SMILESCCOC(=O)C(C)(C)c1ccc(-c2ccc(CCOCc3ccccc3)cc2)cc1
InChIInChI=1S/C27H30O3/c1-4-30-26(28)27(2,3)25-16-14-24(15-17-25)23-12-10-21(11-13-23)18-19-29-20-22-8-6-5-7-9-22/h5-17H,4,18-20H2,1-3H3
InChIKeySHRHCVGNECCJKU-UHFFFAOYSA-N
MW402.53 g/mol
LogP5.95
Rot. Bonds9

About ethyl 2-methyl-2-[4-[4-(2-phenylmethoxyethyl)phenyl]phenyl]propanoate

ethyl 2-methyl-2-[4-[4-(2-phenylmethoxyethyl)phenyl]phenyl]propanoate (PubChem CID 118254752) has the molecular formula C27H30O3 and a molecular weight of 402.53 g/mol. Its IUPAC name is ethyl 2-methyl-2-[4-[4-(2-phenylmethoxyethyl)phenyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[4-[4-(2-phenylmethoxyethyl)phenyl]phenyl]propanoate
PubChem CID118254752
Molecular FormulaC27H30O3
Molecular Weight402.53 g/mol
Exact Mass402.22
IUPAC Nameethyl 2-methyl-2-[4-[4-(2-phenylmethoxyethyl)phenyl]phenyl]propanoate
SMILESCCOC(=O)C(C)(C)c1ccc(-c2ccc(CCOCc3ccccc3)cc2)cc1
InChIInChI=1S/C27H30O3/c1-4-30-26(28)27(2,3)25-16-14-24(15-17-25)23-12-10-21(11-13-23)18-19-29-20-22-8-6-5-7-9-22/h5-17H,4,18-20H2,1-3H3
InChIKeySHRHCVGNECCJKU-UHFFFAOYSA-N
XLogP5.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.53
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-[3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)phenyl]propyl]phenyl]-2-methylpropanoate
CID 70583800
benzyl 2-[4-(3-amino-3-oxopropyl)phenyl]-2-methylpropanoate
CID 162747304
diethyl 2-methyl-2-[(4-phenylphenyl)methoxy]propanedioate
CID 67230867
4-(2-phenylethoxymethyl)benzoic acid
CID 28994595
1-O-ethyl 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate
CID 91710074
1-(2-ethoxyethyl)-4-phenylbenzene
CID 70520458
2-methyl-2-[4-phenyl-3-(2-phenylmethoxyethyl)phenyl]propanoic acid
CID 175215114
1-butyl-4-(2-phenylmethoxyethyl)benzene
CID 137452332
ethyl 2-(4-iodophenyl)-2-methylpropanoate
CID 18801050
ethyl 2-hydroxy-2-phenylmethoxypropanoate
CID 18454908
(4-methylphenyl)-[4-(2-phenylethoxymethyl)phenyl]borinic acid
CID 142235021
2-ethyl-2-(2-phenylmethoxyethoxycarbonyl)butanoic acid
CID 54396741

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[4-[4-(2-phenylmethoxyethyl)phenyl]phenyl]propanoate?
The IUPAC name of ethyl 2-methyl-2-[4-[4-(2-phenylmethoxyethyl)phenyl]phenyl]propanoate (CID 118254752) is ethyl 2-methyl-2-[4-[4-(2-phenylmethoxyethyl)phenyl]phenyl]propanoate.
What is the SMILES notation for ethyl 2-methyl-2-[4-[4-(2-phenylmethoxyethyl)phenyl]phenyl]propanoate?
The canonical SMILES for ethyl 2-methyl-2-[4-[4-(2-phenylmethoxyethyl)phenyl]phenyl]propanoate is CCOC(=O)C(C)(C)c1ccc(-c2ccc(CCOCc3ccccc3)cc2)cc1.
What is the InChIKey of ethyl 2-methyl-2-[4-[4-(2-phenylmethoxyethyl)phenyl]phenyl]propanoate?
The InChIKey is SHRHCVGNECCJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O3/c1-4-30-26(28)27(2,3)25-16-14-24(15-17-25)23-12-10-21(11-13-23)18-19-29-20-22-8-6-5-7-9-22/h5-17H,4,18-20H2,1-3H3.
What are the key properties of ethyl 2-methyl-2-[4-[4-(2-phenylmethoxyethyl)phenyl]phenyl]propanoate?
ethyl 2-methyl-2-[4-[4-(2-phenylmethoxyethyl)phenyl]phenyl]propanoate has a molecular weight of 402.53 g/mol, XLogP of 5.95, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[4-[4-(2-phenylmethoxyethyl)phenyl]phenyl]propanoate is sourced from PubChem (CID 118254752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).