4-oxo-4-(3-propoxycarbonylanilino)but-2-enoic acid

C14H15NO5 — CID 2787757

IUPAC4-oxo-4-(3-propoxycarbonylanilino)but-2-enoic acid
SMILESCCCOC(=O)c1cccc(NC(=O)C=CC(=O)O)c1
InChIInChI=1S/C14H15NO5/c1-2-8-20-14(19)10-4-3-5-11(9-10)15-12(16)6-7-13(17)18/h3-7,9H,2,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyZXTDHZAZGCQFNK-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.83
Rot. Bonds6

About 4-oxo-4-(3-propoxycarbonylanilino)but-2-enoic acid

4-oxo-4-(3-propoxycarbonylanilino)but-2-enoic acid (PubChem CID 2787757) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is 4-oxo-4-(3-propoxycarbonylanilino)but-2-enoic acid.

Molecular Properties

Compound Name4-oxo-4-(3-propoxycarbonylanilino)but-2-enoic acid
PubChem CID2787757
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name4-oxo-4-(3-propoxycarbonylanilino)but-2-enoic acid
SMILESCCCOC(=O)c1cccc(NC(=O)C=CC(=O)O)c1
InChIInChI=1S/C14H15NO5/c1-2-8-20-14(19)10-4-3-5-11(9-10)15-12(16)6-7-13(17)18/h3-7,9H,2,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyZXTDHZAZGCQFNK-UHFFFAOYSA-N
XLogP1.83
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propyl 3-[[4-(2-oxo-2-phenylacetyl)benzoyl]amino]benzoate
CID 2787450
propyl 3-(butoxycarbonylamino)benzoate
CID 19172785
propyl 3-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 19171675
propyl 3-(methylcarbamothioylamino)benzoate
CID 2185770
propyl 3-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]benzoate
CID 3431507
propyl 3-[3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoylamino]benzoate
CID 4682877
(Z)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid;hydroiodide
CID 87259063
propyl 3-[(2,4,6-trimethylbenzoyl)amino]benzoate
CID 19166186
(Z)-4-[4-(2-methoxyethoxycarbonyl)anilino]-4-oxobut-2-enoic acid
CID 28811113
propyl 3-acetylbenzoate
CID 153251461
ethyl 3-[3-(4-butoxyphenyl)prop-2-enoylamino]benzoate
CID 4138200
4-(3-bromoanilino)-4-oxobut-2-enoic acid
CID 708585

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(3-propoxycarbonylanilino)but-2-enoic acid?
The IUPAC name of 4-oxo-4-(3-propoxycarbonylanilino)but-2-enoic acid (CID 2787757) is 4-oxo-4-(3-propoxycarbonylanilino)but-2-enoic acid.
What is the SMILES notation for 4-oxo-4-(3-propoxycarbonylanilino)but-2-enoic acid?
The canonical SMILES for 4-oxo-4-(3-propoxycarbonylanilino)but-2-enoic acid is CCCOC(=O)c1cccc(NC(=O)C=CC(=O)O)c1.
What is the InChIKey of 4-oxo-4-(3-propoxycarbonylanilino)but-2-enoic acid?
The InChIKey is ZXTDHZAZGCQFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5/c1-2-8-20-14(19)10-4-3-5-11(9-10)15-12(16)6-7-13(17)18/h3-7,9H,2,8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-oxo-4-(3-propoxycarbonylanilino)but-2-enoic acid?
4-oxo-4-(3-propoxycarbonylanilino)but-2-enoic acid has a molecular weight of 277.28 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(3-propoxycarbonylanilino)but-2-enoic acid is sourced from PubChem (CID 2787757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).