2-[2-[4-(4-methoxy-4-oxobutoxy)phenyl]ethenyl]-4-methylpyrrole-1-carboxylic acid

C19H21NO5 — CID 68721963

IUPAC2-[2-[4-(4-methoxy-4-oxobutoxy)phenyl]ethenyl]-4-methylpyrrole-1-carboxylic acid
SMILESCOC(=O)CCCOc1ccc(C=Cc2cc(C)cn2C(=O)O)cc1
InChIInChI=1S/C19H21NO5/c1-14-12-16(20(13-14)19(22)23)8-5-15-6-9-17(10-7-15)25-11-3-4-18(21)24-2/h5-10,12-13H,3-4,11H2,1-2H3,(H,22,23)
InChIKeyVPQHZAKKUMYLIJ-UHFFFAOYSA-N
MW343.38 g/mol
LogP3.83
Rot. Bonds7

About 2-[2-[4-(4-methoxy-4-oxobutoxy)phenyl]ethenyl]-4-methylpyrrole-1-carboxylic acid

2-[2-[4-(4-methoxy-4-oxobutoxy)phenyl]ethenyl]-4-methylpyrrole-1-carboxylic acid (PubChem CID 68721963) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is 2-[2-[4-(4-methoxy-4-oxobutoxy)phenyl]ethenyl]-4-methylpyrrole-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-[4-(4-methoxy-4-oxobutoxy)phenyl]ethenyl]-4-methylpyrrole-1-carboxylic acid
PubChem CID68721963
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name2-[2-[4-(4-methoxy-4-oxobutoxy)phenyl]ethenyl]-4-methylpyrrole-1-carboxylic acid
SMILESCOC(=O)CCCOc1ccc(C=Cc2cc(C)cn2C(=O)O)cc1
InChIInChI=1S/C19H21NO5/c1-14-12-16(20(13-14)19(22)23)8-5-15-6-9-17(10-7-15)25-11-3-4-18(21)24-2/h5-10,12-13H,3-4,11H2,1-2H3,(H,22,23)
InChIKeyVPQHZAKKUMYLIJ-UHFFFAOYSA-N
XLogP3.83
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-2-[3-[4-(4-methoxy-4-oxobutoxy)phenyl]phenyl]ethenyl]imidazole-1-carboxylic acid
CID 141094201
2-amino-5-(4-methoxy-4-oxobutoxy)benzoic acid
CID 63997539
ethyl 3-[4-[(E)-2-[4-(3-ethoxy-3-oxopropoxy)phenyl]ethenyl]phenoxy]propanoate
CID 12559678
methyl (E)-3-[4-(3-bromopropoxy)phenyl]prop-2-enoate
CID 70495691
methyl 3-[methyl-[4-(4-methylphenoxy)butanoyl]amino]propanoate
CID 61030939
tert-butyl 4-[4-(3-methoxy-3-oxopropyl)phenoxy]butanoate
CID 160926116
ethane;methyl 4-(3,4,5-trimethylphenoxy)butanoate
CID 156857087
4-[4-[(Z)-2-(4-aminophenyl)ethenyl]phenoxy]butanoic acid
CID 69438444
methyl 4-[4-(4-iodophenyl)phenoxy]butanoate
CID 43378252
methyl 4-[4-(3-oxobutyl)phenoxy]butanoate
CID 43378030
methyl 4-[9,10-dimethoxy-6-(4-methoxy-4-oxobutoxy)anthracen-2-yl]oxybutanoate
CID 159620499
ethyl 2-amino-5-(4-methoxy-4-oxobutoxy)benzoate
CID 63997339

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-methoxy-4-oxobutoxy)phenyl]ethenyl]-4-methylpyrrole-1-carboxylic acid?
The IUPAC name of 2-[2-[4-(4-methoxy-4-oxobutoxy)phenyl]ethenyl]-4-methylpyrrole-1-carboxylic acid (CID 68721963) is 2-[2-[4-(4-methoxy-4-oxobutoxy)phenyl]ethenyl]-4-methylpyrrole-1-carboxylic acid.
What is the SMILES notation for 2-[2-[4-(4-methoxy-4-oxobutoxy)phenyl]ethenyl]-4-methylpyrrole-1-carboxylic acid?
The canonical SMILES for 2-[2-[4-(4-methoxy-4-oxobutoxy)phenyl]ethenyl]-4-methylpyrrole-1-carboxylic acid is COC(=O)CCCOc1ccc(C=Cc2cc(C)cn2C(=O)O)cc1.
What is the InChIKey of 2-[2-[4-(4-methoxy-4-oxobutoxy)phenyl]ethenyl]-4-methylpyrrole-1-carboxylic acid?
The InChIKey is VPQHZAKKUMYLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5/c1-14-12-16(20(13-14)19(22)23)8-5-15-6-9-17(10-7-15)25-11-3-4-18(21)24-2/h5-10,12-13H,3-4,11H2,1-2H3,(H,22,23).
What are the key properties of 2-[2-[4-(4-methoxy-4-oxobutoxy)phenyl]ethenyl]-4-methylpyrrole-1-carboxylic acid?
2-[2-[4-(4-methoxy-4-oxobutoxy)phenyl]ethenyl]-4-methylpyrrole-1-carboxylic acid has a molecular weight of 343.38 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-methoxy-4-oxobutoxy)phenyl]ethenyl]-4-methylpyrrole-1-carboxylic acid is sourced from PubChem (CID 68721963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).