(Z)-3-(4-acetylanilino)but-2-enoic acid

C12H13NO3 — CID 21432846

IUPAC(Z)-3-(4-acetylanilino)but-2-enoic acid
SMILESCC(=O)c1ccc(N/C(C)=C\C(=O)O)cc1
InChIInChI=1S/C12H13NO3/c1-8(7-12(15)16)13-11-5-3-10(4-6-11)9(2)14/h3-7,13H,1-2H3,(H,15,16)/b8-7-
InChIKeyCCTWFKSVDNOPBC-FPLPWBNLSA-N
MW219.24 g/mol
LogP2.29
Rot. Bonds4

About (Z)-3-(4-acetylanilino)but-2-enoic acid

(Z)-3-(4-acetylanilino)but-2-enoic acid (PubChem CID 21432846) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is (Z)-3-(4-acetylanilino)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(4-acetylanilino)but-2-enoic acid
PubChem CID21432846
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name(Z)-3-(4-acetylanilino)but-2-enoic acid
SMILESCC(=O)c1ccc(N/C(C)=C\C(=O)O)cc1
InChIInChI=1S/C12H13NO3/c1-8(7-12(15)16)13-11-5-3-10(4-6-11)9(2)14/h3-7,13H,1-2H3,(H,15,16)/b8-7-
InChIKeyCCTWFKSVDNOPBC-FPLPWBNLSA-N
XLogP2.29
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.29
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

(E)-3-anilinobut-2-enoic acid
CID 89350388
(Z)-4-[4-[[(Z)-4-oxopent-2-en-2-yl]amino]anilino]pent-3-en-2-one
CID 7707922
N-(4-acetylphenyl)acetamide;fluoromethane
CID 160517938
N-(4-acetylphenyl)-N'-(4-chlorophenyl)oxamide
CID 108514724
4-[[4-(4-bromophenyl)-4-oxobut-2-en-2-yl]amino]benzoic acid
CID 1276376
N'-(4-acetamidophenyl)-N-(4-acetylphenyl)propanediamide
CID 108956176
(Z)-3-(4-chloroanilino)-1-phenylbut-2-en-1-one
CID 5408006
bis(3-anilinobut-2-enoic acid);4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
CID 161471976
N-(4-acetylphenyl)ethanethioamide;propane
CID 143275437
1-[4-(sulfanylamino)phenyl]ethanone
CID 143142211
1-[4-(chloroamino)phenyl]ethanone
CID 140987111
1-(4-acetylphenyl)ethanone;methane
CID 159515104

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-acetylanilino)but-2-enoic acid?
The IUPAC name of (Z)-3-(4-acetylanilino)but-2-enoic acid (CID 21432846) is (Z)-3-(4-acetylanilino)but-2-enoic acid.
What is the SMILES notation for (Z)-3-(4-acetylanilino)but-2-enoic acid?
The canonical SMILES for (Z)-3-(4-acetylanilino)but-2-enoic acid is CC(=O)c1ccc(N/C(C)=C\C(=O)O)cc1.
What is the InChIKey of (Z)-3-(4-acetylanilino)but-2-enoic acid?
The InChIKey is CCTWFKSVDNOPBC-FPLPWBNLSA-N. The full InChI is InChI=1S/C12H13NO3/c1-8(7-12(15)16)13-11-5-3-10(4-6-11)9(2)14/h3-7,13H,1-2H3,(H,15,16)/b8-7-.
What are the key properties of (Z)-3-(4-acetylanilino)but-2-enoic acid?
(Z)-3-(4-acetylanilino)but-2-enoic acid has a molecular weight of 219.24 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-acetylanilino)but-2-enoic acid is sourced from PubChem (CID 21432846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).