(E)-3-methyl-4-oxo-4-(2-propoxyanilino)but-2-enoic acid

C14H17NO4 — CID 82335484

IUPAC(E)-3-methyl-4-oxo-4-(2-propoxyanilino)but-2-enoic acid
SMILESCCCOc1ccccc1NC(=O)/C(C)=C/C(=O)O
InChIInChI=1S/C14H17NO4/c1-3-8-19-12-7-5-4-6-11(12)15-14(18)10(2)9-13(16)17/h4-7,9H,3,8H2,1-2H3,(H,15,18)(H,16,17)/b10-9+
InChIKeyWOCFKMWXQLIKTN-MDZDMXLPSA-N
MW263.29 g/mol
LogP2.44
Rot. Bonds6

About (E)-3-methyl-4-oxo-4-(2-propoxyanilino)but-2-enoic acid

(E)-3-methyl-4-oxo-4-(2-propoxyanilino)but-2-enoic acid (PubChem CID 82335484) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is (E)-3-methyl-4-oxo-4-(2-propoxyanilino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-methyl-4-oxo-4-(2-propoxyanilino)but-2-enoic acid
PubChem CID82335484
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name(E)-3-methyl-4-oxo-4-(2-propoxyanilino)but-2-enoic acid
SMILESCCCOc1ccccc1NC(=O)/C(C)=C/C(=O)O
InChIInChI=1S/C14H17NO4/c1-3-8-19-12-7-5-4-6-11(12)15-14(18)10(2)9-13(16)17/h4-7,9H,3,8H2,1-2H3,(H,15,18)(H,16,17)/b10-9+
InChIKeyWOCFKMWXQLIKTN-MDZDMXLPSA-N
XLogP2.44
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl N-(2-propoxyphenyl)carbamate
CID 19872099
2-bromo-2-methyl-N-(2-propoxyphenyl)propanamide
CID 114327800
N-(4-hydroxyphenyl)-N'-(2-propoxyphenyl)oxamide
CID 163646977
5-chloro-N-(2-propoxyphenyl)pentanamide
CID 43697480
2-anilino-N-(2-propoxyphenyl)acetamide
CID 51286142
N-[2-[4-(2-acetamidophenoxy)butoxy]phenyl]acetamide
CID 3708150
2-amino-2-methyl-N-(2-propoxyphenyl)propanamide
CID 61265402
2-methylsulfanyl-N-(2-propoxyphenyl)acetamide
CID 112793569
3-amino-N-(2-propoxyphenyl)propanamide;hydrochloride
CID 119268305
1,3-bis(2-butoxyphenyl)urea
CID 17170447
N-(2-ethoxyphenyl)-N'-[(Z)-(2-propoxyphenyl)methylideneamino]oxamide
CID 8988821
N,N'-bis(2-butoxyphenyl)hexanediamide
CID 17087317

Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-4-oxo-4-(2-propoxyanilino)but-2-enoic acid?
The IUPAC name of (E)-3-methyl-4-oxo-4-(2-propoxyanilino)but-2-enoic acid (CID 82335484) is (E)-3-methyl-4-oxo-4-(2-propoxyanilino)but-2-enoic acid.
What is the SMILES notation for (E)-3-methyl-4-oxo-4-(2-propoxyanilino)but-2-enoic acid?
The canonical SMILES for (E)-3-methyl-4-oxo-4-(2-propoxyanilino)but-2-enoic acid is CCCOc1ccccc1NC(=O)/C(C)=C/C(=O)O.
What is the InChIKey of (E)-3-methyl-4-oxo-4-(2-propoxyanilino)but-2-enoic acid?
The InChIKey is WOCFKMWXQLIKTN-MDZDMXLPSA-N. The full InChI is InChI=1S/C14H17NO4/c1-3-8-19-12-7-5-4-6-11(12)15-14(18)10(2)9-13(16)17/h4-7,9H,3,8H2,1-2H3,(H,15,18)(H,16,17)/b10-9+.
What are the key properties of (E)-3-methyl-4-oxo-4-(2-propoxyanilino)but-2-enoic acid?
(E)-3-methyl-4-oxo-4-(2-propoxyanilino)but-2-enoic acid has a molecular weight of 263.29 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-4-oxo-4-(2-propoxyanilino)but-2-enoic acid is sourced from PubChem (CID 82335484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).