(E)-4-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]but-2-enoic acid

C13H11Cl2NO3 — CID 112746556

IUPAC(E)-4-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]but-2-enoic acid
SMILESO=C(O)/C=C/CNC(=O)/C=C/c1cccc(Cl)c1Cl
InChIInChI=1S/C13H11Cl2NO3/c14-10-4-1-3-9(13(10)15)6-7-11(17)16-8-2-5-12(18)19/h1-7H,8H2,(H,16,17)(H,18,19)/b5-2+,7-6+
InChIKeyBCRZUFAYNWXCEN-IKEBSSOGSA-N
MW300.14 g/mol
LogP2.76
Rot. Bonds5

About (E)-4-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]but-2-enoic acid

(E)-4-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]but-2-enoic acid (PubChem CID 112746556) has the molecular formula C13H11Cl2NO3 and a molecular weight of 300.14 g/mol. Its IUPAC name is (E)-4-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]but-2-enoic acid
PubChem CID112746556
Molecular FormulaC13H11Cl2NO3
Molecular Weight300.14 g/mol
Exact Mass299.01
IUPAC Name(E)-4-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]but-2-enoic acid
SMILESO=C(O)/C=C/CNC(=O)/C=C/c1cccc(Cl)c1Cl
InChIInChI=1S/C13H11Cl2NO3/c14-10-4-1-3-9(13(10)15)6-7-11(17)16-8-2-5-12(18)19/h1-7H,8H2,(H,16,17)(H,18,19)/b5-2+,7-6+
InChIKeyBCRZUFAYNWXCEN-IKEBSSOGSA-N
XLogP2.76
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.14
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(2,3-dichlorophenyl)prop-2-enoic acid
CID 2412390
(E)-3-(2,3-dichlorophenyl)-N-(2-phenylethyl)prop-2-enamide
CID 127030404
N-[3-(2,3-dichlorophenyl)prop-2-enyl]acetamide
CID 169464992
(E)-3-(2,3-dichlorophenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 127031291
4-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]-2-methylbutanoic acid
CID 80538396
(E)-4-[(2,3-dichlorophenyl)carbamoylamino]but-2-enoic acid
CID 112746635
(2R)-2-[3-(2,3-dichlorophenyl)prop-2-enoylamino]propanoic acid
CID 78972941
2-[3-(2,3-dichlorophenyl)prop-2-enoylamino]-2-ethylbutanoic acid
CID 79813497
(E)-3-(2,3-dichlorophenyl)-N-[(3,5-dimethoxyphenyl)methyl]prop-2-enamide
CID 55595605
(E)-3-(2,3-dichlorophenyl)-N-[(4-nitrophenyl)methyl]prop-2-enamide
CID 52702231
3-(2,3-dichlorophenyl)-N-(2-pyridin-2-ylethyl)prop-2-enamide
CID 74607566
(E)-3-(2,3-dichlorophenyl)prop-2-enoate
CID 2063719

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]but-2-enoic acid?
The IUPAC name of (E)-4-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]but-2-enoic acid (CID 112746556) is (E)-4-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]but-2-enoic acid?
The canonical SMILES for (E)-4-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]but-2-enoic acid is O=C(O)/C=C/CNC(=O)/C=C/c1cccc(Cl)c1Cl.
What is the InChIKey of (E)-4-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]but-2-enoic acid?
The InChIKey is BCRZUFAYNWXCEN-IKEBSSOGSA-N. The full InChI is InChI=1S/C13H11Cl2NO3/c14-10-4-1-3-9(13(10)15)6-7-11(17)16-8-2-5-12(18)19/h1-7H,8H2,(H,16,17)(H,18,19)/b5-2+,7-6+.
What are the key properties of (E)-4-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]but-2-enoic acid?
(E)-4-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]but-2-enoic acid has a molecular weight of 300.14 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]but-2-enoic acid is sourced from PubChem (CID 112746556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).