5-chloro-2-hydroxy-3-[(E)-3-(2,3,6-trichlorophenyl)prop-2-enoyl]benzoic acid

C16H8Cl4O4 — CID 53326487

IUPAC5-chloro-2-hydroxy-3-[(E)-3-(2,3,6-trichlorophenyl)prop-2-enoyl]benzoic acid
SMILESO=C(O)c1cc(Cl)cc(C(=O)/C=C/c2c(Cl)ccc(Cl)c2Cl)c1O
InChIInChI=1S/C16H8Cl4O4/c17-7-5-9(15(22)10(6-7)16(23)24)13(21)4-1-8-11(18)2-3-12(19)14(8)20/h1-6,22H,(H,23,24)/b4-1+
InChIKeyDWGZVENDEYREEV-DAFODLJHSA-N
MW406.05 g/mol
LogP5.60
Rot. Bonds4

About 5-chloro-2-hydroxy-3-[(E)-3-(2,3,6-trichlorophenyl)prop-2-enoyl]benzoic acid

5-chloro-2-hydroxy-3-[(E)-3-(2,3,6-trichlorophenyl)prop-2-enoyl]benzoic acid (PubChem CID 53326487) has the molecular formula C16H8Cl4O4 and a molecular weight of 406.05 g/mol. Its IUPAC name is 5-chloro-2-hydroxy-3-[(E)-3-(2,3,6-trichlorophenyl)prop-2-enoyl]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-hydroxy-3-[(E)-3-(2,3,6-trichlorophenyl)prop-2-enoyl]benzoic acid
PubChem CID53326487
Molecular FormulaC16H8Cl4O4
Molecular Weight406.05 g/mol
Exact Mass403.92
IUPAC Name5-chloro-2-hydroxy-3-[(E)-3-(2,3,6-trichlorophenyl)prop-2-enoyl]benzoic acid
SMILESO=C(O)c1cc(Cl)cc(C(=O)/C=C/c2c(Cl)ccc(Cl)c2Cl)c1O
InChIInChI=1S/C16H8Cl4O4/c17-7-5-9(15(22)10(6-7)16(23)24)13(21)4-1-8-11(18)2-3-12(19)14(8)20/h1-6,22H,(H,23,24)/b4-1+
InChIKeyDWGZVENDEYREEV-DAFODLJHSA-N
XLogP5.60
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.05
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-hydroxy-3-[3-(2,3,6-trichlorophenyl)prop-2-enoyl]benzoic acid
CID 75967000
5-fluoro-2-hydroxy-3-[(E)-3-(2,3,6-trichlorophenyl)prop-2-enoyl]benzoic acid
CID 53323912
(E)-1-(2,5-dichlorophenyl)-3-(2,6-dichlorophenyl)prop-2-en-1-one
CID 7947589
tetrakis(3,5-dichloro-2-hydroxybenzoic acid);titanium
CID 170560520
3,4-dichloro-2-ethenylbenzoic acid
CID 54092126
(E)-1-[5-chloro-2-hydroxy-3-(hydroxymethyl)phenyl]-3-phenylprop-2-en-1-one
CID 6447969
1-(3,5-dichloro-2-hydroxyphenyl)-3-(furan-2-yl)prop-2-en-1-one
CID 2781430
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(2,5-dichlorophenyl)prop-2-en-1-one
CID 8858293
3-[3-(2,6-dichlorophenyl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 110209234
1-(2,5-dichlorophenyl)-3-hydroxyprop-2-en-1-one
CID 23719435
(E)-3-(2-chlorophenyl)-1-(2,5-dichlorophenyl)prop-2-en-1-one
CID 7947559
3-acetamido-5-chloro-2-hydroxybenzoic acid
CID 165348968

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-hydroxy-3-[(E)-3-(2,3,6-trichlorophenyl)prop-2-enoyl]benzoic acid?
The IUPAC name of 5-chloro-2-hydroxy-3-[(E)-3-(2,3,6-trichlorophenyl)prop-2-enoyl]benzoic acid (CID 53326487) is 5-chloro-2-hydroxy-3-[(E)-3-(2,3,6-trichlorophenyl)prop-2-enoyl]benzoic acid.
What is the SMILES notation for 5-chloro-2-hydroxy-3-[(E)-3-(2,3,6-trichlorophenyl)prop-2-enoyl]benzoic acid?
The canonical SMILES for 5-chloro-2-hydroxy-3-[(E)-3-(2,3,6-trichlorophenyl)prop-2-enoyl]benzoic acid is O=C(O)c1cc(Cl)cc(C(=O)/C=C/c2c(Cl)ccc(Cl)c2Cl)c1O.
What is the InChIKey of 5-chloro-2-hydroxy-3-[(E)-3-(2,3,6-trichlorophenyl)prop-2-enoyl]benzoic acid?
The InChIKey is DWGZVENDEYREEV-DAFODLJHSA-N. The full InChI is InChI=1S/C16H8Cl4O4/c17-7-5-9(15(22)10(6-7)16(23)24)13(21)4-1-8-11(18)2-3-12(19)14(8)20/h1-6,22H,(H,23,24)/b4-1+.
What are the key properties of 5-chloro-2-hydroxy-3-[(E)-3-(2,3,6-trichlorophenyl)prop-2-enoyl]benzoic acid?
5-chloro-2-hydroxy-3-[(E)-3-(2,3,6-trichlorophenyl)prop-2-enoyl]benzoic acid has a molecular weight of 406.05 g/mol, XLogP of 5.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-hydroxy-3-[(E)-3-(2,3,6-trichlorophenyl)prop-2-enoyl]benzoic acid is sourced from PubChem (CID 53326487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).