ethyl 2-[4-[3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)phenyl]propyl]phenyl]-2-methylpropanoate

C27H36O4 — CID 70583800

IUPACethyl 2-[4-[3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)phenyl]propyl]phenyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)c1ccc(CCCc2ccc(C(C)(C)C(=O)OCC)cc2)cc1
InChIInChI=1S/C27H36O4/c1-7-30-24(28)26(3,4)22-16-12-20(13-17-22)10-9-11-21-14-18-23(19-15-21)27(5,6)25(29)31-8-2/h12-19H,7-11H2,1-6H3
InChIKeyUKBKBZRAPQXOAZ-UHFFFAOYSA-N
MW424.58 g/mol
LogP5.54
Rot. Bonds10

About ethyl 2-[4-[3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)phenyl]propyl]phenyl]-2-methylpropanoate

ethyl 2-[4-[3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)phenyl]propyl]phenyl]-2-methylpropanoate (PubChem CID 70583800) has the molecular formula C27H36O4 and a molecular weight of 424.58 g/mol. Its IUPAC name is ethyl 2-[4-[3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)phenyl]propyl]phenyl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)phenyl]propyl]phenyl]-2-methylpropanoate
PubChem CID70583800
Molecular FormulaC27H36O4
Molecular Weight424.58 g/mol
Exact Mass424.26
IUPAC Nameethyl 2-[4-[3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)phenyl]propyl]phenyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)c1ccc(CCCc2ccc(C(C)(C)C(=O)OCC)cc2)cc1
InChIInChI=1S/C27H36O4/c1-7-30-24(28)26(3,4)22-16-12-20(13-17-22)10-9-11-21-14-18-23(19-15-21)27(5,6)25(29)31-8-2/h12-19H,7-11H2,1-6H3
InChIKeyUKBKBZRAPQXOAZ-UHFFFAOYSA-N
XLogP5.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.58
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[4-[3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)phenyl]propyl]phenyl]-2-methylpropanoate with MolForge

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Related Compounds

ethyl 2-(4-iodophenyl)-2-methylpropanoate
CID 18801050
methyl 2-(4-butylphenyl)-2-methylpropanoate
CID 67631955
ethane;ethyl 2-(4-bromophenyl)-2-methylpropanoate
CID 144556613
ethyl 5-[4-(5-ethoxy-4,4-dimethyl-5-oxopentyl)phenyl]-2,2-dimethylpentanoate
CID 15721442
ethyl 2-methyl-2-[4-[4-(2-phenylmethoxyethyl)phenyl]phenyl]propanoate
CID 118254752
ethyl 2-(4-methanethioylphenyl)-2-methylpropanoate
CID 87118214
2-(4-butylphenyl)-2-methylpropanamide
CID 70289793
1-O-ethyl 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate
CID 91710074
ethyl 2-methyl-2-(6-methyl-3-pyridinyl)propanoate
CID 63158204
bis(ethyl 2-methyl-2-(4-nitrophenyl)propanoate);ethyl 2-(4-nitrophenyl)acetate;methanol
CID 161288972
ethyl 2-(4-amino-3-hydroxyphenyl)-2-methylpropanoate
CID 171524630
ethyl 2-(3-chloro-4-methylphenyl)-2-methylpropanoate
CID 105426730

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)phenyl]propyl]phenyl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-[3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)phenyl]propyl]phenyl]-2-methylpropanoate (CID 70583800) is ethyl 2-[4-[3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)phenyl]propyl]phenyl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-[3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)phenyl]propyl]phenyl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-[3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)phenyl]propyl]phenyl]-2-methylpropanoate is CCOC(=O)C(C)(C)c1ccc(CCCc2ccc(C(C)(C)C(=O)OCC)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)phenyl]propyl]phenyl]-2-methylpropanoate?
The InChIKey is UKBKBZRAPQXOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O4/c1-7-30-24(28)26(3,4)22-16-12-20(13-17-22)10-9-11-21-14-18-23(19-15-21)27(5,6)25(29)31-8-2/h12-19H,7-11H2,1-6H3.
What are the key properties of ethyl 2-[4-[3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)phenyl]propyl]phenyl]-2-methylpropanoate?
ethyl 2-[4-[3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)phenyl]propyl]phenyl]-2-methylpropanoate has a molecular weight of 424.58 g/mol, XLogP of 5.54, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)phenyl]propyl]phenyl]-2-methylpropanoate is sourced from PubChem (CID 70583800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).