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

C22H25NO4 — CID 102534934

IUPACmethyl 4-[[(E)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)/C=C/c1ccccc1OCc1ccc(C)cc1
InChIInChI=1S/C22H25NO4/c1-17-9-11-18(12-10-17)16-27-20-7-4-3-6-19(20)13-14-21(24)23-15-5-8-22(25)26-2/h3-4,6-7,9-14H,5,8,15-16H2,1-2H3,(H,23,24)/b14-13+
InChIKeyBGZDRJRHQMPRAY-BUHFOSPRSA-N
MW367.45 g/mol
LogP3.66
Rot. Bonds9

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

methyl 4-[[(E)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]butanoate (PubChem CID 102534934) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is methyl 4-[[(E)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[(E)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]butanoate
PubChem CID102534934
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Namemethyl 4-[[(E)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)/C=C/c1ccccc1OCc1ccc(C)cc1
InChIInChI=1S/C22H25NO4/c1-17-9-11-18(12-10-17)16-27-20-7-4-3-6-19(20)13-14-21(24)23-15-5-8-22(25)26-2/h3-4,6-7,9-14H,5,8,15-16H2,1-2H3,(H,23,24)/b14-13+
InChIKeyBGZDRJRHQMPRAY-BUHFOSPRSA-N
XLogP3.66
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[(E)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]propanoate
CID 102534935
methyl 4-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]butanoate
CID 43052706
4-[[(E)-3-(2-propoxyphenyl)prop-2-enoyl]amino]butanoic acid
CID 53264049
(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 6-(3-naphthalen-1-ylprop-2-enoylamino)hexanoate
CID 66958409
N-heptyl-3-(2-methoxyphenyl)prop-2-enamide
CID 3506378
(E)-3-(2-ethoxyphenyl)-N-[3-(N-methylanilino)propyl]prop-2-enamide
CID 43008492
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(E)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]butanoate?
The IUPAC name of methyl 4-[[(E)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]butanoate (CID 102534934) is methyl 4-[[(E)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[(E)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]butanoate?
The canonical SMILES for methyl 4-[[(E)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]butanoate is COC(=O)CCCNC(=O)/C=C/c1ccccc1OCc1ccc(C)cc1.
What is the InChIKey of methyl 4-[[(E)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]butanoate?
The InChIKey is BGZDRJRHQMPRAY-BUHFOSPRSA-N. The full InChI is InChI=1S/C22H25NO4/c1-17-9-11-18(12-10-17)16-27-20-7-4-3-6-19(20)13-14-21(24)23-15-5-8-22(25)26-2/h3-4,6-7,9-14H,5,8,15-16H2,1-2H3,(H,23,24)/b14-13+.
What are the key properties of methyl 4-[[(E)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]butanoate?
methyl 4-[[(E)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]butanoate has a molecular weight of 367.45 g/mol, XLogP of 3.66, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(E)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]butanoate is sourced from PubChem (CID 102534934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).