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

C16H11Cl2NO3 — CID 877634

IUPAC(E)-2-[(2,4-dichlorobenzoyl)amino]-3-phenylprop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccccc1)NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H11Cl2NO3/c17-11-6-7-12(13(18)9-11)15(20)19-14(16(21)22)8-10-4-2-1-3-5-10/h1-9H,(H,19,20)(H,21,22)/b14-8+
InChIKeyDCFFTEXFFCCNBF-RIYZIHGNSA-N
MW336.17 g/mol
LogP3.85
Rot. Bonds4

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

(E)-2-[(2,4-dichlorobenzoyl)amino]-3-phenylprop-2-enoic acid (PubChem CID 877634) has the molecular formula C16H11Cl2NO3 and a molecular weight of 336.17 g/mol. Its IUPAC name is (E)-2-[(2,4-dichlorobenzoyl)amino]-3-phenylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[(2,4-dichlorobenzoyl)amino]-3-phenylprop-2-enoic acid
PubChem CID877634
Molecular FormulaC16H11Cl2NO3
Molecular Weight336.17 g/mol
Exact Mass335.01
IUPAC Name(E)-2-[(2,4-dichlorobenzoyl)amino]-3-phenylprop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccccc1)NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H11Cl2NO3/c17-11-6-7-12(13(18)9-11)15(20)19-14(16(21)22)8-10-4-2-1-3-5-10/h1-9H,(H,19,20)(H,21,22)/b14-8+
InChIKeyDCFFTEXFFCCNBF-RIYZIHGNSA-N
XLogP3.85
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.17
LogP ≤ 53.85
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-phenylprop-2-enoic acid?
The IUPAC name of (E)-2-[(2,4-dichlorobenzoyl)amino]-3-phenylprop-2-enoic acid (CID 877634) is (E)-2-[(2,4-dichlorobenzoyl)amino]-3-phenylprop-2-enoic acid.
What is the SMILES notation for (E)-2-[(2,4-dichlorobenzoyl)amino]-3-phenylprop-2-enoic acid?
The canonical SMILES for (E)-2-[(2,4-dichlorobenzoyl)amino]-3-phenylprop-2-enoic acid is O=C(O)/C(=C\c1ccccc1)NC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of (E)-2-[(2,4-dichlorobenzoyl)amino]-3-phenylprop-2-enoic acid?
The InChIKey is DCFFTEXFFCCNBF-RIYZIHGNSA-N. The full InChI is InChI=1S/C16H11Cl2NO3/c17-11-6-7-12(13(18)9-11)15(20)19-14(16(21)22)8-10-4-2-1-3-5-10/h1-9H,(H,19,20)(H,21,22)/b14-8+.
What are the key properties of (E)-2-[(2,4-dichlorobenzoyl)amino]-3-phenylprop-2-enoic acid?
(E)-2-[(2,4-dichlorobenzoyl)amino]-3-phenylprop-2-enoic acid has a molecular weight of 336.17 g/mol, XLogP of 3.85, 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-phenylprop-2-enoic acid is sourced from PubChem (CID 877634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).