ethyl 2-methyl-2-[4-[2-(3-phenylbut-2-enoylamino)ethyl]phenoxy]propanoate

C24H29NO4 — CID 70613150

IUPACethyl 2-methyl-2-[4-[2-(3-phenylbut-2-enoylamino)ethyl]phenoxy]propanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(CCNC(=O)C=C(C)c2ccccc2)cc1
InChIInChI=1S/C24H29NO4/c1-5-28-23(27)24(3,4)29-21-13-11-19(12-14-21)15-16-25-22(26)17-18(2)20-9-7-6-8-10-20/h6-14,17H,5,15-16H2,1-4H3,(H,25,26)
InChIKeyTWABQUMFEDCSBU-UHFFFAOYSA-N
MW395.50 g/mol
LogP4.17
Rot. Bonds9

About ethyl 2-methyl-2-[4-[2-(3-phenylbut-2-enoylamino)ethyl]phenoxy]propanoate

ethyl 2-methyl-2-[4-[2-(3-phenylbut-2-enoylamino)ethyl]phenoxy]propanoate (PubChem CID 70613150) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is ethyl 2-methyl-2-[4-[2-(3-phenylbut-2-enoylamino)ethyl]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[4-[2-(3-phenylbut-2-enoylamino)ethyl]phenoxy]propanoate
PubChem CID70613150
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Nameethyl 2-methyl-2-[4-[2-(3-phenylbut-2-enoylamino)ethyl]phenoxy]propanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(CCNC(=O)C=C(C)c2ccccc2)cc1
InChIInChI=1S/C24H29NO4/c1-5-28-23(27)24(3,4)29-21-13-11-19(12-14-21)15-16-25-22(26)17-18(2)20-9-7-6-8-10-20/h6-14,17H,5,15-16H2,1-4H3,(H,25,26)
InChIKeyTWABQUMFEDCSBU-UHFFFAOYSA-N
XLogP4.17
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-methyl-2-[4-[2-(2-phenylethylamino)ethyl]phenoxy]propanoate
CID 59298851
ethyl 2-methyl-2-[4-[2-(3-phenylpropylamino)ethyl]phenoxy]propanoate
CID 69099777
ethyl 2-methyl-2-[4-[4-[2-[(4-methylbenzoyl)amino]ethyl]phenyl]phenoxy]propanoate
CID 21451956
ethyl 2-[4-[4-[2-[(3-chlorobenzoyl)amino]ethyl]phenyl]phenoxy]-2-methylpropanoate
CID 160603000
ethyl 2-methyl-2-[4-[2-[[2-methyl-2-(3-methylphenoxy)propanoyl]amino]ethyl]phenoxy]propanoate
CID 21322656
ethyl 2-methyl-2-[4-(phenoxymethyl)phenoxy]propanoate
CID 154100490
ethyl 2-[4-(6-hydrazinyl-6-oxohexyl)phenoxy]-2-methylpropanoate
CID 59015968
ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]phenoxy]-2-methylpropanoate
CID 3063023
ethane;ethyl 2-methyl-2-phenoxypropanoate;phenol
CID 159600538
ethyl 2-[4-(2-amino-2-oxoethyl)phenoxy]-2-methylpropanoate
CID 156541205
3-ethoxy-5-phenylhexa-2,4-dienoic acid
CID 71373190
N-[2-[[(E)-3-(4-methoxyphenyl)but-2-enoyl]amino]ethyl]benzamide
CID 110309408

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[4-[2-(3-phenylbut-2-enoylamino)ethyl]phenoxy]propanoate?
The IUPAC name of ethyl 2-methyl-2-[4-[2-(3-phenylbut-2-enoylamino)ethyl]phenoxy]propanoate (CID 70613150) is ethyl 2-methyl-2-[4-[2-(3-phenylbut-2-enoylamino)ethyl]phenoxy]propanoate.
What is the SMILES notation for ethyl 2-methyl-2-[4-[2-(3-phenylbut-2-enoylamino)ethyl]phenoxy]propanoate?
The canonical SMILES for ethyl 2-methyl-2-[4-[2-(3-phenylbut-2-enoylamino)ethyl]phenoxy]propanoate is CCOC(=O)C(C)(C)Oc1ccc(CCNC(=O)C=C(C)c2ccccc2)cc1.
What is the InChIKey of ethyl 2-methyl-2-[4-[2-(3-phenylbut-2-enoylamino)ethyl]phenoxy]propanoate?
The InChIKey is TWABQUMFEDCSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO4/c1-5-28-23(27)24(3,4)29-21-13-11-19(12-14-21)15-16-25-22(26)17-18(2)20-9-7-6-8-10-20/h6-14,17H,5,15-16H2,1-4H3,(H,25,26).
What are the key properties of ethyl 2-methyl-2-[4-[2-(3-phenylbut-2-enoylamino)ethyl]phenoxy]propanoate?
ethyl 2-methyl-2-[4-[2-(3-phenylbut-2-enoylamino)ethyl]phenoxy]propanoate has a molecular weight of 395.50 g/mol, XLogP of 4.17, 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-[2-(3-phenylbut-2-enoylamino)ethyl]phenoxy]propanoate is sourced from PubChem (CID 70613150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).