methyl 3-[[(E)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]propanoate

C21H23NO4 — CID 102534935

IUPACmethyl 3-[[(E)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)/C=C/c1ccccc1OCc1ccc(C)cc1
InChIInChI=1S/C21H23NO4/c1-16-7-9-17(10-8-16)15-26-19-6-4-3-5-18(19)11-12-20(23)22-14-13-21(24)25-2/h3-12H,13-15H2,1-2H3,(H,22,23)/b12-11+
InChIKeyMZRVKYIHFVLGHP-VAWYXSNFSA-N
MW353.42 g/mol
LogP3.27
Rot. Bonds8

About methyl 3-[[(E)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]propanoate

methyl 3-[[(E)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]propanoate (PubChem CID 102534935) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is methyl 3-[[(E)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(E)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]propanoate
PubChem CID102534935
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Namemethyl 3-[[(E)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)/C=C/c1ccccc1OCc1ccc(C)cc1
InChIInChI=1S/C21H23NO4/c1-16-7-9-17(10-8-16)15-26-19-6-4-3-5-18(19)11-12-20(23)22-14-13-21(24)25-2/h3-12H,13-15H2,1-2H3,(H,22,23)/b12-11+
InChIKeyMZRVKYIHFVLGHP-VAWYXSNFSA-N
XLogP3.27
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.27
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

methyl 4-[[(E)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]butanoate
CID 102534934
(E)-3-(2-ethoxyphenyl)-N-[2-(4-methylphenoxy)ethyl]prop-2-enamide
CID 9366008
3-(2-hydroxy-3-methoxyphenyl)-N-[2-(4-methylphenyl)ethyl]prop-2-enamide
CID 173355600
methyl 4-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]butanoate
CID 43052706
methyl 3-[[(Z)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoate
CID 96561918
2-[(4-methylphenyl)methoxy]benzaldehyde
CID 693304
(E)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 6185484
methyl 4-[[2-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 7973176
(E)-3-(2-methoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 768479
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-ethoxyphenyl)prop-2-enamide
CID 4646130
2-[[(E)-3-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]acetic acid
CID 102535240
3-(2-ethoxyphenyl)-N-ethylprop-2-enamide
CID 76872072

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(E)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]propanoate?
The IUPAC name of methyl 3-[[(E)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]propanoate (CID 102534935) is methyl 3-[[(E)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[(E)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[(E)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]propanoate is COC(=O)CCNC(=O)/C=C/c1ccccc1OCc1ccc(C)cc1.
What is the InChIKey of methyl 3-[[(E)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]propanoate?
The InChIKey is MZRVKYIHFVLGHP-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H23NO4/c1-16-7-9-17(10-8-16)15-26-19-6-4-3-5-18(19)11-12-20(23)22-14-13-21(24)25-2/h3-12H,13-15H2,1-2H3,(H,22,23)/b12-11+.
What are the key properties of methyl 3-[[(E)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]propanoate?
methyl 3-[[(E)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]propanoate has a molecular weight of 353.42 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(E)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]propanoate is sourced from PubChem (CID 102534935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).