2-chloro-5-[(4,4,4-trichloro-3-hydroxybut-2-enoyl)amino]benzoic acid

C11H7Cl4NO4 — CID 154303110

IUPAC2-chloro-5-[(4,4,4-trichloro-3-hydroxybut-2-enoyl)amino]benzoic acid
SMILESO=C(C=C(O)C(Cl)(Cl)Cl)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C11H7Cl4NO4/c12-7-2-1-5(3-6(7)10(19)20)16-9(18)4-8(17)11(13,14)15/h1-4,17H,(H,16,18)(H,19,20)
InChIKeyCMPQELCIFQQZRI-UHFFFAOYSA-N
MW358.99 g/mol
LogP3.79
Rot. Bonds3

About 2-chloro-5-[(4,4,4-trichloro-3-hydroxybut-2-enoyl)amino]benzoic acid

2-chloro-5-[(4,4,4-trichloro-3-hydroxybut-2-enoyl)amino]benzoic acid (PubChem CID 154303110) has the molecular formula C11H7Cl4NO4 and a molecular weight of 358.99 g/mol. Its IUPAC name is 2-chloro-5-[(4,4,4-trichloro-3-hydroxybut-2-enoyl)amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(4,4,4-trichloro-3-hydroxybut-2-enoyl)amino]benzoic acid
PubChem CID154303110
Molecular FormulaC11H7Cl4NO4
Molecular Weight358.99 g/mol
Exact Mass356.91
IUPAC Name2-chloro-5-[(4,4,4-trichloro-3-hydroxybut-2-enoyl)amino]benzoic acid
SMILESO=C(C=C(O)C(Cl)(Cl)Cl)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C11H7Cl4NO4/c12-7-2-1-5(3-6(7)10(19)20)16-9(18)4-8(17)11(13,14)15/h1-4,17H,(H,16,18)(H,19,20)
InChIKeyCMPQELCIFQQZRI-UHFFFAOYSA-N
XLogP3.79
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.99
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[(2-aminoacetyl)amino]-2-chlorobenzoic acid
CID 43714080
4-(but-2-enoylamino)-2-chlorobenzoic acid
CID 61398495
2-chloro-5-(3-chloropropanoylamino)benzoic acid
CID 43701853
2-chloro-5-(2-chloropropanoylamino)benzoic acid
CID 43701854
2-chloro-5-(2-hydroxypropanoylamino)benzoic acid
CID 83768315
2-chloro-5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzoic acid
CID 84555269
2-chloro-5-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 28677711
3-chloro-N-(3,4-dichlorophenyl)but-2-enamide
CID 54340500
5-(6-aminohexanoylamino)-2-chlorobenzoic acid
CID 43714090
5-[(1-aminocyclopropanecarbonyl)amino]-2-chlorobenzoic acid
CID 65464876
2-chloro-5-(2-methoxypropanoylamino)benzoic acid
CID 112685827
4-[3,3-bis(2-chlorophenyl)prop-2-enoylamino]benzoic acid
CID 70501127

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(4,4,4-trichloro-3-hydroxybut-2-enoyl)amino]benzoic acid?
The IUPAC name of 2-chloro-5-[(4,4,4-trichloro-3-hydroxybut-2-enoyl)amino]benzoic acid (CID 154303110) is 2-chloro-5-[(4,4,4-trichloro-3-hydroxybut-2-enoyl)amino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(4,4,4-trichloro-3-hydroxybut-2-enoyl)amino]benzoic acid?
The canonical SMILES for 2-chloro-5-[(4,4,4-trichloro-3-hydroxybut-2-enoyl)amino]benzoic acid is O=C(C=C(O)C(Cl)(Cl)Cl)Nc1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-[(4,4,4-trichloro-3-hydroxybut-2-enoyl)amino]benzoic acid?
The InChIKey is CMPQELCIFQQZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl4NO4/c12-7-2-1-5(3-6(7)10(19)20)16-9(18)4-8(17)11(13,14)15/h1-4,17H,(H,16,18)(H,19,20).
What are the key properties of 2-chloro-5-[(4,4,4-trichloro-3-hydroxybut-2-enoyl)amino]benzoic acid?
2-chloro-5-[(4,4,4-trichloro-3-hydroxybut-2-enoyl)amino]benzoic acid has a molecular weight of 358.99 g/mol, XLogP of 3.79, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(4,4,4-trichloro-3-hydroxybut-2-enoyl)amino]benzoic acid is sourced from PubChem (CID 154303110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).