4-(4-butoxyanilino)-4-oxobut-2-enoate

C14H16NO4- — CID 6999371

IUPAC4-(4-butoxyanilino)-4-oxobut-2-enoate
SMILESCCCCOc1ccc(NC(=O)C=CC(=O)[O-])cc1
InChIInChI=1S/C14H17NO4/c1-2-3-10-19-12-6-4-11(5-7-12)15-13(16)8-9-14(17)18/h4-9H,2-3,10H2,1H3,(H,15,16)(H,17,18)/p-1
InChIKeyHZSRSGFZUCTOOA-UHFFFAOYSA-M
MW262.29 g/mol
LogP1.11
Rot. Bonds7

About 4-(4-butoxyanilino)-4-oxobut-2-enoate

4-(4-butoxyanilino)-4-oxobut-2-enoate (PubChem CID 6999371) has the molecular formula C14H16NO4- and a molecular weight of 262.29 g/mol. Its IUPAC name is 4-(4-butoxyanilino)-4-oxobut-2-enoate.

Molecular Properties

Compound Name4-(4-butoxyanilino)-4-oxobut-2-enoate
PubChem CID6999371
Molecular FormulaC14H16NO4-
Molecular Weight262.29 g/mol
Exact Mass262.11
IUPAC Name4-(4-butoxyanilino)-4-oxobut-2-enoate
SMILESCCCCOc1ccc(NC(=O)C=CC(=O)[O-])cc1
InChIInChI=1S/C14H17NO4/c1-2-3-10-19-12-6-4-11(5-7-12)15-13(16)8-9-14(17)18/h4-9H,2-3,10H2,1H3,(H,15,16)(H,17,18)/p-1
InChIKeyHZSRSGFZUCTOOA-UHFFFAOYSA-M
XLogP1.11
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 51.11
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

(E)-4-[4-(2-methylpropoxy)anilino]-4-oxobut-2-enoate
CID 8757711
N-(4-hexoxyphenyl)-3-(4-methylphenyl)prop-2-enamide
CID 4939379
(E)-N-(4-butoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 17186941
ethyl 4-[(4-butoxyphenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 4939903
(E)-N-(4-heptoxyphenyl)-3-thiophen-2-ylprop-2-enamide
CID 6235244
N-[4-(4-pentoxybutoxy)phenyl]acetamide
CID 142679131
1-(4-butoxyphenyl)-3-methylurea
CID 127511148
N-(4-butoxyphenyl)butanamide
CID 4939679
(E)-4-[4-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786084
N-(4-butoxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2788614
(Z)-4-[4-(2-hydroxyethoxy)anilino]-4-oxobut-2-enoic acid
CID 146213829
N-(4-decoxyphenyl)butanamide
CID 143303175

Frequently Asked Questions

What is the IUPAC name of 4-(4-butoxyanilino)-4-oxobut-2-enoate?
The IUPAC name of 4-(4-butoxyanilino)-4-oxobut-2-enoate (CID 6999371) is 4-(4-butoxyanilino)-4-oxobut-2-enoate.
What is the SMILES notation for 4-(4-butoxyanilino)-4-oxobut-2-enoate?
The canonical SMILES for 4-(4-butoxyanilino)-4-oxobut-2-enoate is CCCCOc1ccc(NC(=O)C=CC(=O)[O-])cc1.
What is the InChIKey of 4-(4-butoxyanilino)-4-oxobut-2-enoate?
The InChIKey is HZSRSGFZUCTOOA-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H17NO4/c1-2-3-10-19-12-6-4-11(5-7-12)15-13(16)8-9-14(17)18/h4-9H,2-3,10H2,1H3,(H,15,16)(H,17,18)/p-1.
What are the key properties of 4-(4-butoxyanilino)-4-oxobut-2-enoate?
4-(4-butoxyanilino)-4-oxobut-2-enoate has a molecular weight of 262.29 g/mol, XLogP of 1.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butoxyanilino)-4-oxobut-2-enoate is sourced from PubChem (CID 6999371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).