methyl 5-[4-(dimethylamino)phenyl]-2-methoxypenta-2,4-dienoate

C15H19NO3 — CID 54003610

IUPACmethyl 5-[4-(dimethylamino)phenyl]-2-methoxypenta-2,4-dienoate
SMILESCOC(=O)C(=CC=Cc1ccc(N(C)C)cc1)OC
InChIInChI=1S/C15H19NO3/c1-16(2)13-10-8-12(9-11-13)6-5-7-14(18-3)15(17)19-4/h5-11H,1-4H3
InChIKeyKNHZNLWRJDHJEK-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.47
Rot. Bonds5

About methyl 5-[4-(dimethylamino)phenyl]-2-methoxypenta-2,4-dienoate

methyl 5-[4-(dimethylamino)phenyl]-2-methoxypenta-2,4-dienoate (PubChem CID 54003610) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is methyl 5-[4-(dimethylamino)phenyl]-2-methoxypenta-2,4-dienoate.

Molecular Properties

Compound Namemethyl 5-[4-(dimethylamino)phenyl]-2-methoxypenta-2,4-dienoate
PubChem CID54003610
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Namemethyl 5-[4-(dimethylamino)phenyl]-2-methoxypenta-2,4-dienoate
SMILESCOC(=O)C(=CC=Cc1ccc(N(C)C)cc1)OC
InChIInChI=1S/C15H19NO3/c1-16(2)13-10-8-12(9-11-13)6-5-7-14(18-3)15(17)19-4/h5-11H,1-4H3
InChIKeyKNHZNLWRJDHJEK-UHFFFAOYSA-N
XLogP2.47
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl (2E,4E)-2-cyano-5-[4-(dimethylamino)phenyl]penta-2,4-dienoate
CID 20823475
dimethyl 2-[[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]methylidene]propanedioate
CID 102189234
methyl (2E,4E)-5-(3-hydroxyphenyl)-2-methoxypenta-2,4-dienoate
CID 139785088
(2E,4E)-5-[4-(dimethylamino)phenyl]-N-hydroxypenta-2,4-dienamide
CID 11593830
(3Z,5E)-3-methoxy-6-phenylhexa-3,5-dien-2-one
CID 101120530
2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]propanedinitrile
CID 14470354
4-[(Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 92530704
(E)-3-[4-(dimethylamino)phenyl]-N-hydroxyprop-2-enamide
CID 11956153
(2Z,4E)-2-cyano-5-[4-(dimethylamino)phenyl]-N-(4-hydroxyphenyl)penta-2,4-dienamide
CID 126379771
N,N-dimethyl-4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]aniline
CID 6015156
N,N-dimethyl-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]aniline
CID 10875699
4-[(1E,3E)-4-fluorobuta-1,3-dienyl]-N,N-dimethylaniline
CID 10821548

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(dimethylamino)phenyl]-2-methoxypenta-2,4-dienoate?
The IUPAC name of methyl 5-[4-(dimethylamino)phenyl]-2-methoxypenta-2,4-dienoate (CID 54003610) is methyl 5-[4-(dimethylamino)phenyl]-2-methoxypenta-2,4-dienoate.
What is the SMILES notation for methyl 5-[4-(dimethylamino)phenyl]-2-methoxypenta-2,4-dienoate?
The canonical SMILES for methyl 5-[4-(dimethylamino)phenyl]-2-methoxypenta-2,4-dienoate is COC(=O)C(=CC=Cc1ccc(N(C)C)cc1)OC.
What is the InChIKey of methyl 5-[4-(dimethylamino)phenyl]-2-methoxypenta-2,4-dienoate?
The InChIKey is KNHZNLWRJDHJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-16(2)13-10-8-12(9-11-13)6-5-7-14(18-3)15(17)19-4/h5-11H,1-4H3.
What are the key properties of methyl 5-[4-(dimethylamino)phenyl]-2-methoxypenta-2,4-dienoate?
methyl 5-[4-(dimethylamino)phenyl]-2-methoxypenta-2,4-dienoate has a molecular weight of 261.32 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(dimethylamino)phenyl]-2-methoxypenta-2,4-dienoate is sourced from PubChem (CID 54003610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).