(E)-2-[(2,4-dichlorobenzoyl)amino]-3-(2-fluorophenyl)prop-2-enoic acid

C16H10Cl2FNO3 — CID 7137652

IUPAC(E)-2-[(2,4-dichlorobenzoyl)amino]-3-(2-fluorophenyl)prop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccccc1F)NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H10Cl2FNO3/c17-10-5-6-11(12(18)8-10)15(21)20-14(16(22)23)7-9-3-1-2-4-13(9)19/h1-8H,(H,20,21)(H,22,23)/b14-7+
InChIKeyUTBLMKKXYMTTJG-VGOFMYFVSA-N
MW354.16 g/mol
LogP3.99
Rot. Bonds4

About (E)-2-[(2,4-dichlorobenzoyl)amino]-3-(2-fluorophenyl)prop-2-enoic acid

(E)-2-[(2,4-dichlorobenzoyl)amino]-3-(2-fluorophenyl)prop-2-enoic acid (PubChem CID 7137652) has the molecular formula C16H10Cl2FNO3 and a molecular weight of 354.16 g/mol. Its IUPAC name is (E)-2-[(2,4-dichlorobenzoyl)amino]-3-(2-fluorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[(2,4-dichlorobenzoyl)amino]-3-(2-fluorophenyl)prop-2-enoic acid
PubChem CID7137652
Molecular FormulaC16H10Cl2FNO3
Molecular Weight354.16 g/mol
Exact Mass353.00
IUPAC Name(E)-2-[(2,4-dichlorobenzoyl)amino]-3-(2-fluorophenyl)prop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccccc1F)NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H10Cl2FNO3/c17-10-5-6-11(12(18)8-10)15(21)20-14(16(22)23)7-9-3-1-2-4-13(9)19/h1-8H,(H,20,21)(H,22,23)/b14-7+
InChIKeyUTBLMKKXYMTTJG-VGOFMYFVSA-N
XLogP3.99
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.16
LogP ≤ 53.99
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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Frequently Asked Questions

What is the IUPAC name of (E)-2-[(2,4-dichlorobenzoyl)amino]-3-(2-fluorophenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-[(2,4-dichlorobenzoyl)amino]-3-(2-fluorophenyl)prop-2-enoic acid (CID 7137652) is (E)-2-[(2,4-dichlorobenzoyl)amino]-3-(2-fluorophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-[(2,4-dichlorobenzoyl)amino]-3-(2-fluorophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-[(2,4-dichlorobenzoyl)amino]-3-(2-fluorophenyl)prop-2-enoic acid is O=C(O)/C(=C\c1ccccc1F)NC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of (E)-2-[(2,4-dichlorobenzoyl)amino]-3-(2-fluorophenyl)prop-2-enoic acid?
The InChIKey is UTBLMKKXYMTTJG-VGOFMYFVSA-N. The full InChI is InChI=1S/C16H10Cl2FNO3/c17-10-5-6-11(12(18)8-10)15(21)20-14(16(22)23)7-9-3-1-2-4-13(9)19/h1-8H,(H,20,21)(H,22,23)/b14-7+.
What are the key properties of (E)-2-[(2,4-dichlorobenzoyl)amino]-3-(2-fluorophenyl)prop-2-enoic acid?
(E)-2-[(2,4-dichlorobenzoyl)amino]-3-(2-fluorophenyl)prop-2-enoic acid has a molecular weight of 354.16 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(2,4-dichlorobenzoyl)amino]-3-(2-fluorophenyl)prop-2-enoic acid is sourced from PubChem (CID 7137652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).