ethyl 2-methyl-2-[4-[4-[2-[(4-methylbenzoyl)amino]ethyl]phenyl]phenoxy]propanoate

C28H31NO4 — CID 21451956

IUPACethyl 2-methyl-2-[4-[4-[2-[(4-methylbenzoyl)amino]ethyl]phenyl]phenoxy]propanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(-c2ccc(CCNC(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C28H31NO4/c1-5-32-27(31)28(3,4)33-25-16-14-23(15-17-25)22-12-8-21(9-13-22)18-19-29-26(30)24-10-6-20(2)7-11-24/h6-17H,5,18-19H2,1-4H3,(H,29,30)
InChIKeyIGBUZMBHLXBNLR-UHFFFAOYSA-N
MW445.56 g/mol
LogP5.36
Rot. Bonds9

About ethyl 2-methyl-2-[4-[4-[2-[(4-methylbenzoyl)amino]ethyl]phenyl]phenoxy]propanoate

ethyl 2-methyl-2-[4-[4-[2-[(4-methylbenzoyl)amino]ethyl]phenyl]phenoxy]propanoate (PubChem CID 21451956) has the molecular formula C28H31NO4 and a molecular weight of 445.56 g/mol. Its IUPAC name is ethyl 2-methyl-2-[4-[4-[2-[(4-methylbenzoyl)amino]ethyl]phenyl]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[4-[4-[2-[(4-methylbenzoyl)amino]ethyl]phenyl]phenoxy]propanoate
PubChem CID21451956
Molecular FormulaC28H31NO4
Molecular Weight445.56 g/mol
Exact Mass445.23
IUPAC Nameethyl 2-methyl-2-[4-[4-[2-[(4-methylbenzoyl)amino]ethyl]phenyl]phenoxy]propanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(-c2ccc(CCNC(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C28H31NO4/c1-5-32-27(31)28(3,4)33-25-16-14-23(15-17-25)22-12-8-21(9-13-22)18-19-29-26(30)24-10-6-20(2)7-11-24/h6-17H,5,18-19H2,1-4H3,(H,29,30)
InChIKeyIGBUZMBHLXBNLR-UHFFFAOYSA-N
XLogP5.36
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[4-[4-[2-[(3-chlorobenzoyl)amino]ethyl]phenyl]phenoxy]-2-methylpropanoate
CID 160603000
methyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate
CID 125389450
ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]phenoxy]-2-methylpropanoate
CID 3063023
ethyl 2-methyl-2-[4-[2-(2-phenylethylamino)ethyl]phenoxy]propanoate
CID 59298851
ethyl 2-methyl-2-[4-[2-[[2-methyl-2-(3-methylphenoxy)propanoyl]amino]ethyl]phenoxy]propanoate
CID 21322656
[(2S)-2-aminopropanoyl]oxymethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate
CID 139547470
ethyl 2-methyl-2-[4-[2-(3-phenylbut-2-enoylamino)ethyl]phenoxy]propanoate
CID 70613150
4-chloro-N-[2-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]benzamide;ethane;propane
CID 144618538
ethyl 2-methyl-2-[4-[2-(3-phenylpropylamino)ethyl]phenoxy]propanoate
CID 69099777
ethyl 2-[4-(2-amino-2-oxoethyl)phenoxy]-2-methylpropanoate
CID 156541205
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-4-methylbenzamide
CID 7997620
[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl 2-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoate
CID 139547649

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[4-[4-[2-[(4-methylbenzoyl)amino]ethyl]phenyl]phenoxy]propanoate?
The IUPAC name of ethyl 2-methyl-2-[4-[4-[2-[(4-methylbenzoyl)amino]ethyl]phenyl]phenoxy]propanoate (CID 21451956) is ethyl 2-methyl-2-[4-[4-[2-[(4-methylbenzoyl)amino]ethyl]phenyl]phenoxy]propanoate.
What is the SMILES notation for ethyl 2-methyl-2-[4-[4-[2-[(4-methylbenzoyl)amino]ethyl]phenyl]phenoxy]propanoate?
The canonical SMILES for ethyl 2-methyl-2-[4-[4-[2-[(4-methylbenzoyl)amino]ethyl]phenyl]phenoxy]propanoate is CCOC(=O)C(C)(C)Oc1ccc(-c2ccc(CCNC(=O)c3ccc(C)cc3)cc2)cc1.
What is the InChIKey of ethyl 2-methyl-2-[4-[4-[2-[(4-methylbenzoyl)amino]ethyl]phenyl]phenoxy]propanoate?
The InChIKey is IGBUZMBHLXBNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO4/c1-5-32-27(31)28(3,4)33-25-16-14-23(15-17-25)22-12-8-21(9-13-22)18-19-29-26(30)24-10-6-20(2)7-11-24/h6-17H,5,18-19H2,1-4H3,(H,29,30).
What are the key properties of ethyl 2-methyl-2-[4-[4-[2-[(4-methylbenzoyl)amino]ethyl]phenyl]phenoxy]propanoate?
ethyl 2-methyl-2-[4-[4-[2-[(4-methylbenzoyl)amino]ethyl]phenyl]phenoxy]propanoate has a molecular weight of 445.56 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[4-[4-[2-[(4-methylbenzoyl)amino]ethyl]phenyl]phenoxy]propanoate is sourced from PubChem (CID 21451956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).