(E)-3-[4-(3-amino-3-oxopropoxy)-3-chlorophenyl]prop-2-enoic acid

C12H12ClNO4 — CID 55207743

IUPAC(E)-3-[4-(3-amino-3-oxopropoxy)-3-chlorophenyl]prop-2-enoic acid
SMILESNC(=O)CCOc1ccc(/C=C/C(=O)O)cc1Cl
InChIInChI=1S/C12H12ClNO4/c13-9-7-8(2-4-12(16)17)1-3-10(9)18-6-5-11(14)15/h1-4,7H,5-6H2,(H2,14,15)(H,16,17)/b4-2+
InChIKeyIGSBNDJBHLTGJW-DUXPYHPUSA-N
MW269.68 g/mol
LogP1.69
Rot. Bonds6

About (E)-3-[4-(3-amino-3-oxopropoxy)-3-chlorophenyl]prop-2-enoic acid

(E)-3-[4-(3-amino-3-oxopropoxy)-3-chlorophenyl]prop-2-enoic acid (PubChem CID 55207743) has the molecular formula C12H12ClNO4 and a molecular weight of 269.68 g/mol. Its IUPAC name is (E)-3-[4-(3-amino-3-oxopropoxy)-3-chlorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(3-amino-3-oxopropoxy)-3-chlorophenyl]prop-2-enoic acid
PubChem CID55207743
Molecular FormulaC12H12ClNO4
Molecular Weight269.68 g/mol
Exact Mass269.05
IUPAC Name(E)-3-[4-(3-amino-3-oxopropoxy)-3-chlorophenyl]prop-2-enoic acid
SMILESNC(=O)CCOc1ccc(/C=C/C(=O)O)cc1Cl
InChIInChI=1S/C12H12ClNO4/c13-9-7-8(2-4-12(16)17)1-3-10(9)18-6-5-11(14)15/h1-4,7H,5-6H2,(H2,14,15)(H,16,17)/b4-2+
InChIKeyIGSBNDJBHLTGJW-DUXPYHPUSA-N
XLogP1.69
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.68
LogP ≤ 51.69
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-[3-chloro-4-(3-methylbut-3-enoxy)phenyl]prop-2-enoic acid
CID 114472912
3-[3-chloro-4-[3-(ethylamino)-3-oxopropoxy]phenyl]prop-2-enoic acid
CID 76939813
(E)-3-[3-chloro-4-(4-methoxybutoxy)phenyl]prop-2-enoic acid
CID 104648161
3-[3-chloro-4-[2-(dimethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 76914652
(E)-3-[3-chloro-4-(2-propylsulfonylethoxy)phenyl]prop-2-enoic acid
CID 106726654
3-[4-[2-(2,4-dichlorophenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20993022
3-(4-but-2-ynoxy-3-chlorophenyl)prop-2-enoic acid
CID 76939183
3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 900841
2-[4-(2-carboxyethenyl)-2-chlorophenoxy]propanoic acid
CID 76914346
(E)-3-[3-chloro-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-enoic acid
CID 103003836
3-[3-chloro-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 57367865
(E)-3-[4-(3-amino-3-oxopropoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid
CID 43516859

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(3-amino-3-oxopropoxy)-3-chlorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(3-amino-3-oxopropoxy)-3-chlorophenyl]prop-2-enoic acid (CID 55207743) is (E)-3-[4-(3-amino-3-oxopropoxy)-3-chlorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(3-amino-3-oxopropoxy)-3-chlorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(3-amino-3-oxopropoxy)-3-chlorophenyl]prop-2-enoic acid is NC(=O)CCOc1ccc(/C=C/C(=O)O)cc1Cl.
What is the InChIKey of (E)-3-[4-(3-amino-3-oxopropoxy)-3-chlorophenyl]prop-2-enoic acid?
The InChIKey is IGSBNDJBHLTGJW-DUXPYHPUSA-N. The full InChI is InChI=1S/C12H12ClNO4/c13-9-7-8(2-4-12(16)17)1-3-10(9)18-6-5-11(14)15/h1-4,7H,5-6H2,(H2,14,15)(H,16,17)/b4-2+.
What are the key properties of (E)-3-[4-(3-amino-3-oxopropoxy)-3-chlorophenyl]prop-2-enoic acid?
(E)-3-[4-(3-amino-3-oxopropoxy)-3-chlorophenyl]prop-2-enoic acid has a molecular weight of 269.68 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(3-amino-3-oxopropoxy)-3-chlorophenyl]prop-2-enoic acid is sourced from PubChem (CID 55207743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).