ethyl 2-methyl-2-[4-[3-(4-phenylphenyl)prop-2-enoxy]phenoxy]butanoate

C28H30O4 — CID 72792063

IUPACethyl 2-methyl-2-[4-[3-(4-phenylphenyl)prop-2-enoxy]phenoxy]butanoate
SMILESCCOC(=O)C(C)(CC)Oc1ccc(OCC=Cc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C28H30O4/c1-4-28(3,27(29)30-5-2)32-26-19-17-25(18-20-26)31-21-9-10-22-13-15-24(16-14-22)23-11-7-6-8-12-23/h6-20H,4-5,21H2,1-3H3
InChIKeyBBBFXJXMDLSVJM-UHFFFAOYSA-N
MW430.54 g/mol
LogP6.56
Rot. Bonds10

About ethyl 2-methyl-2-[4-[3-(4-phenylphenyl)prop-2-enoxy]phenoxy]butanoate

ethyl 2-methyl-2-[4-[3-(4-phenylphenyl)prop-2-enoxy]phenoxy]butanoate (PubChem CID 72792063) has the molecular formula C28H30O4 and a molecular weight of 430.54 g/mol. Its IUPAC name is ethyl 2-methyl-2-[4-[3-(4-phenylphenyl)prop-2-enoxy]phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[4-[3-(4-phenylphenyl)prop-2-enoxy]phenoxy]butanoate
PubChem CID72792063
Molecular FormulaC28H30O4
Molecular Weight430.54 g/mol
Exact Mass430.21
IUPAC Nameethyl 2-methyl-2-[4-[3-(4-phenylphenyl)prop-2-enoxy]phenoxy]butanoate
SMILESCCOC(=O)C(C)(CC)Oc1ccc(OCC=Cc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C28H30O4/c1-4-28(3,27(29)30-5-2)32-26-19-17-25(18-20-26)31-21-9-10-22-13-15-24(16-14-22)23-11-7-6-8-12-23/h6-20H,4-5,21H2,1-3H3
InChIKeyBBBFXJXMDLSVJM-UHFFFAOYSA-N
XLogP6.56
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.54
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-methyl-2-[4-[3-methyl-2-[(4-phenylphenyl)methylidene]butoxy]phenoxy]butanoate
CID 72763352
ethyl 2-methyl-2-[4-[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enoxy]phenoxy]propanoate
CID 58816032
ethyl 2-(4-aminophenoxy)-2-methylbutanoate
CID 59036055
ethyl (Z)-2,2-difluoro-4-(4-phenylphenyl)but-3-enoate
CID 163210308
ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]phenoxy]-2-methylpropanoate
CID 3063023
diethyl 2-methyl-2-[(E)-3-phenylprop-2-enyl]propanedioate
CID 10957226
2-methyl-2-[4-[3-(4-phenylphenyl)but-2-enoxy]phenoxy]pentanoic acid
CID 69474931
1-methoxy-4-(3-phenoxyprop-1-enyl)benzene
CID 67215625
ethyl (E,2R)-2-amino-2-ethyl-5-phenylpent-4-enoate
CID 146162572
ethyl 2-methyl-2-[4-(phenoxymethyl)phenoxy]propanoate
CID 154100490
4-O-tert-butyl 1-O-ethyl 2-amino-3-ethyl-2-methyl-3-(4-phenylphenyl)butanedioate
CID 175113864
potassium trifluoro-[4-(3-phenylprop-2-enoxy)phenyl]boranuide
CID 77016979

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[4-[3-(4-phenylphenyl)prop-2-enoxy]phenoxy]butanoate?
The IUPAC name of ethyl 2-methyl-2-[4-[3-(4-phenylphenyl)prop-2-enoxy]phenoxy]butanoate (CID 72792063) is ethyl 2-methyl-2-[4-[3-(4-phenylphenyl)prop-2-enoxy]phenoxy]butanoate.
What is the SMILES notation for ethyl 2-methyl-2-[4-[3-(4-phenylphenyl)prop-2-enoxy]phenoxy]butanoate?
The canonical SMILES for ethyl 2-methyl-2-[4-[3-(4-phenylphenyl)prop-2-enoxy]phenoxy]butanoate is CCOC(=O)C(C)(CC)Oc1ccc(OCC=Cc2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of ethyl 2-methyl-2-[4-[3-(4-phenylphenyl)prop-2-enoxy]phenoxy]butanoate?
The InChIKey is BBBFXJXMDLSVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O4/c1-4-28(3,27(29)30-5-2)32-26-19-17-25(18-20-26)31-21-9-10-22-13-15-24(16-14-22)23-11-7-6-8-12-23/h6-20H,4-5,21H2,1-3H3.
What are the key properties of ethyl 2-methyl-2-[4-[3-(4-phenylphenyl)prop-2-enoxy]phenoxy]butanoate?
ethyl 2-methyl-2-[4-[3-(4-phenylphenyl)prop-2-enoxy]phenoxy]butanoate has a molecular weight of 430.54 g/mol, XLogP of 6.56, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[4-[3-(4-phenylphenyl)prop-2-enoxy]phenoxy]butanoate is sourced from PubChem (CID 72792063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).