(E)-3-(4-amino-3,5-dichlorophenyl)-3-phenylprop-2-enoic acid

C15H11Cl2NO2 — CID 70403609

IUPAC(E)-3-(4-amino-3,5-dichlorophenyl)-3-phenylprop-2-enoic acid
SMILESNc1c(Cl)cc(/C(=C/C(=O)O)c2ccccc2)cc1Cl
InChIInChI=1S/C15H11Cl2NO2/c16-12-6-10(7-13(17)15(12)18)11(8-14(19)20)9-4-2-1-3-5-9/h1-8H,18H2,(H,19,20)/b11-8+
InChIKeyUZLQIRCFYMAFSB-DHZHZOJOSA-N
MW308.16 g/mol
LogP4.09
Rot. Bonds3

About (E)-3-(4-amino-3,5-dichlorophenyl)-3-phenylprop-2-enoic acid

(E)-3-(4-amino-3,5-dichlorophenyl)-3-phenylprop-2-enoic acid (PubChem CID 70403609) has the molecular formula C15H11Cl2NO2 and a molecular weight of 308.16 g/mol. Its IUPAC name is (E)-3-(4-amino-3,5-dichlorophenyl)-3-phenylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-amino-3,5-dichlorophenyl)-3-phenylprop-2-enoic acid
PubChem CID70403609
Molecular FormulaC15H11Cl2NO2
Molecular Weight308.16 g/mol
Exact Mass307.02
IUPAC Name(E)-3-(4-amino-3,5-dichlorophenyl)-3-phenylprop-2-enoic acid
SMILESNc1c(Cl)cc(/C(=C/C(=O)O)c2ccccc2)cc1Cl
InChIInChI=1S/C15H11Cl2NO2/c16-12-6-10(7-13(17)15(12)18)11(8-14(19)20)9-4-2-1-3-5-9/h1-8H,18H2,(H,19,20)/b11-8+
InChIKeyUZLQIRCFYMAFSB-DHZHZOJOSA-N
XLogP4.09
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.16
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-amino-3,5-dichlorophenyl)-3-phenylprop-2-enoic acid?
The IUPAC name of (E)-3-(4-amino-3,5-dichlorophenyl)-3-phenylprop-2-enoic acid (CID 70403609) is (E)-3-(4-amino-3,5-dichlorophenyl)-3-phenylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-amino-3,5-dichlorophenyl)-3-phenylprop-2-enoic acid?
The canonical SMILES for (E)-3-(4-amino-3,5-dichlorophenyl)-3-phenylprop-2-enoic acid is Nc1c(Cl)cc(/C(=C/C(=O)O)c2ccccc2)cc1Cl.
What is the InChIKey of (E)-3-(4-amino-3,5-dichlorophenyl)-3-phenylprop-2-enoic acid?
The InChIKey is UZLQIRCFYMAFSB-DHZHZOJOSA-N. The full InChI is InChI=1S/C15H11Cl2NO2/c16-12-6-10(7-13(17)15(12)18)11(8-14(19)20)9-4-2-1-3-5-9/h1-8H,18H2,(H,19,20)/b11-8+.
What are the key properties of (E)-3-(4-amino-3,5-dichlorophenyl)-3-phenylprop-2-enoic acid?
(E)-3-(4-amino-3,5-dichlorophenyl)-3-phenylprop-2-enoic acid has a molecular weight of 308.16 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-amino-3,5-dichlorophenyl)-3-phenylprop-2-enoic acid is sourced from PubChem (CID 70403609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).