(Z)-4-oxo-4-(4-prop-2-ynoxyanilino)but-2-enoic acid

C13H11NO4 — CID 174335661

IUPAC(Z)-4-oxo-4-(4-prop-2-ynoxyanilino)but-2-enoic acid
SMILESC#CCOc1ccc(NC(=O)/C=C\C(=O)O)cc1
InChIInChI=1S/C13H11NO4/c1-2-9-18-11-5-3-10(4-6-11)14-12(15)7-8-13(16)17/h1,3-8H,9H2,(H,14,15)(H,16,17)/b8-7-
InChIKeyKZEBLCBKPBCBNS-FPLPWBNLSA-N
MW245.23 g/mol
LogP1.28
Rot. Bonds5

About (Z)-4-oxo-4-(4-prop-2-ynoxyanilino)but-2-enoic acid

(Z)-4-oxo-4-(4-prop-2-ynoxyanilino)but-2-enoic acid (PubChem CID 174335661) has the molecular formula C13H11NO4 and a molecular weight of 245.23 g/mol. Its IUPAC name is (Z)-4-oxo-4-(4-prop-2-ynoxyanilino)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-oxo-4-(4-prop-2-ynoxyanilino)but-2-enoic acid
PubChem CID174335661
Molecular FormulaC13H11NO4
Molecular Weight245.23 g/mol
Exact Mass245.07
IUPAC Name(Z)-4-oxo-4-(4-prop-2-ynoxyanilino)but-2-enoic acid
SMILESC#CCOc1ccc(NC(=O)/C=C\C(=O)O)cc1
InChIInChI=1S/C13H11NO4/c1-2-9-18-11-5-3-10(4-6-11)14-12(15)7-8-13(16)17/h1,3-8H,9H2,(H,14,15)(H,16,17)/b8-7-
InChIKeyKZEBLCBKPBCBNS-FPLPWBNLSA-N
XLogP1.28
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-[4-(2-hydroxyethoxy)anilino]-4-oxobut-2-enoic acid
CID 146213829
(Z)-4-oxo-4-(7-prop-2-ynoxynaphthalen-2-yl)oxybut-2-enoic acid
CID 171425982
(E)-4-oxo-4-[4-(trifluoromethoxy)anilino]but-2-enoic acid
CID 676843
(E)-4-[4-(difluoromethoxy)anilino]-4-oxobut-2-enoic acid
CID 702461
N-(4-prop-2-ynoxyphenyl)formamide
CID 130718440
4-[4-(hydroxymethyl)anilino]-4-oxobut-2-enoic acid
CID 126969715
(Z)-4-[4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfonylanilino]-4-oxobut-2-enoic acid
CID 92856125
cobalt;(Z)-4-(4-hydroxyanilino)-4-oxobut-2-enoic acid
CID 67574152
(Z)-4-[4-[[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]diselanyl]anilino]-4-oxobut-2-enoic acid
CID 118736424
(Z)-4-oxo-4-(4-sulfanylanilino)but-2-enoic acid
CID 70007709
1-(3-hydroxypropyl)-3-(4-prop-2-ynoxyphenyl)urea
CID 111109521
4-[4-(carboxymethyl)anilino]-4-oxobut-2-enoic acid
CID 53395773

Frequently Asked Questions

What is the IUPAC name of (Z)-4-oxo-4-(4-prop-2-ynoxyanilino)but-2-enoic acid?
The IUPAC name of (Z)-4-oxo-4-(4-prop-2-ynoxyanilino)but-2-enoic acid (CID 174335661) is (Z)-4-oxo-4-(4-prop-2-ynoxyanilino)but-2-enoic acid.
What is the SMILES notation for (Z)-4-oxo-4-(4-prop-2-ynoxyanilino)but-2-enoic acid?
The canonical SMILES for (Z)-4-oxo-4-(4-prop-2-ynoxyanilino)but-2-enoic acid is C#CCOc1ccc(NC(=O)/C=C\C(=O)O)cc1.
What is the InChIKey of (Z)-4-oxo-4-(4-prop-2-ynoxyanilino)but-2-enoic acid?
The InChIKey is KZEBLCBKPBCBNS-FPLPWBNLSA-N. The full InChI is InChI=1S/C13H11NO4/c1-2-9-18-11-5-3-10(4-6-11)14-12(15)7-8-13(16)17/h1,3-8H,9H2,(H,14,15)(H,16,17)/b8-7-.
What are the key properties of (Z)-4-oxo-4-(4-prop-2-ynoxyanilino)but-2-enoic acid?
(Z)-4-oxo-4-(4-prop-2-ynoxyanilino)but-2-enoic acid has a molecular weight of 245.23 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-oxo-4-(4-prop-2-ynoxyanilino)but-2-enoic acid is sourced from PubChem (CID 174335661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).