2,3,4,5-tetrachloro-6-(1-phenylpentoxycarbonyl)benzoic acid

C19H16Cl4O4 — CID 3057193

IUPAC2,3,4,5-tetrachloro-6-(1-phenylpentoxycarbonyl)benzoic acid
SMILESCCCCC(OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O)c1ccccc1
InChIInChI=1S/C19H16Cl4O4/c1-2-3-9-11(10-7-5-4-6-8-10)27-19(26)13-12(18(24)25)14(20)16(22)17(23)15(13)21/h4-8,11H,2-3,9H2,1H3,(H,24,25)
InChIKeyITJBIZVACKITLW-UHFFFAOYSA-N
MW450.15 g/mol
LogP7.09
Rot. Bonds7

About 2,3,4,5-tetrachloro-6-(1-phenylpentoxycarbonyl)benzoic acid

2,3,4,5-tetrachloro-6-(1-phenylpentoxycarbonyl)benzoic acid (PubChem CID 3057193) has the molecular formula C19H16Cl4O4 and a molecular weight of 450.15 g/mol. Its IUPAC name is 2,3,4,5-tetrachloro-6-(1-phenylpentoxycarbonyl)benzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetrachloro-6-(1-phenylpentoxycarbonyl)benzoic acid
PubChem CID3057193
Molecular FormulaC19H16Cl4O4
Molecular Weight450.15 g/mol
Exact Mass447.98
IUPAC Name2,3,4,5-tetrachloro-6-(1-phenylpentoxycarbonyl)benzoic acid
SMILESCCCCC(OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O)c1ccccc1
InChIInChI=1S/C19H16Cl4O4/c1-2-3-9-11(10-7-5-4-6-8-10)27-19(26)13-12(18(24)25)14(20)16(22)17(23)15(13)21/h4-8,11H,2-3,9H2,1H3,(H,24,25)
InChIKeyITJBIZVACKITLW-UHFFFAOYSA-N
XLogP7.09
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.15
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrachloro-6-(1-phenylpentoxycarbonyl)benzoic acid?
The IUPAC name of 2,3,4,5-tetrachloro-6-(1-phenylpentoxycarbonyl)benzoic acid (CID 3057193) is 2,3,4,5-tetrachloro-6-(1-phenylpentoxycarbonyl)benzoic acid.
What is the SMILES notation for 2,3,4,5-tetrachloro-6-(1-phenylpentoxycarbonyl)benzoic acid?
The canonical SMILES for 2,3,4,5-tetrachloro-6-(1-phenylpentoxycarbonyl)benzoic acid is CCCCC(OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O)c1ccccc1.
What is the InChIKey of 2,3,4,5-tetrachloro-6-(1-phenylpentoxycarbonyl)benzoic acid?
The InChIKey is ITJBIZVACKITLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl4O4/c1-2-3-9-11(10-7-5-4-6-8-10)27-19(26)13-12(18(24)25)14(20)16(22)17(23)15(13)21/h4-8,11H,2-3,9H2,1H3,(H,24,25).
What are the key properties of 2,3,4,5-tetrachloro-6-(1-phenylpentoxycarbonyl)benzoic acid?
2,3,4,5-tetrachloro-6-(1-phenylpentoxycarbonyl)benzoic acid has a molecular weight of 450.15 g/mol, XLogP of 7.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrachloro-6-(1-phenylpentoxycarbonyl)benzoic acid is sourced from PubChem (CID 3057193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).