(2,3,4,5-tetrachloro-6-hydroxyphenyl) naphthalene-1-carboxylate

C17H8Cl4O3 — CID 134111711

IUPAC(2,3,4,5-tetrachloro-6-hydroxyphenyl) naphthalene-1-carboxylate
SMILESO=C(Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl)c1cccc2ccccc12
InChIInChI=1S/C17H8Cl4O3/c18-11-12(19)14(21)16(15(22)13(11)20)24-17(23)10-7-3-5-8-4-1-2-6-9(8)10/h1-7,22H
InChIKeyJOTUGRZNFQBSSQ-UHFFFAOYSA-N
MW402.06 g/mol
LogP6.38
Rot. Bonds2

About (2,3,4,5-tetrachloro-6-hydroxyphenyl) naphthalene-1-carboxylate

(2,3,4,5-tetrachloro-6-hydroxyphenyl) naphthalene-1-carboxylate (PubChem CID 134111711) has the molecular formula C17H8Cl4O3 and a molecular weight of 402.06 g/mol. Its IUPAC name is (2,3,4,5-tetrachloro-6-hydroxyphenyl) naphthalene-1-carboxylate.

Molecular Properties

Compound Name(2,3,4,5-tetrachloro-6-hydroxyphenyl) naphthalene-1-carboxylate
PubChem CID134111711
Molecular FormulaC17H8Cl4O3
Molecular Weight402.06 g/mol
Exact Mass399.92
IUPAC Name(2,3,4,5-tetrachloro-6-hydroxyphenyl) naphthalene-1-carboxylate
SMILESO=C(Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl)c1cccc2ccccc12
InChIInChI=1S/C17H8Cl4O3/c18-11-12(19)14(21)16(15(22)13(11)20)24-17(23)10-7-3-5-8-4-1-2-6-9(8)10/h1-7,22H
InChIKeyJOTUGRZNFQBSSQ-UHFFFAOYSA-N
XLogP6.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.06
LogP ≤ 56.38
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5-tetrachloro-6-hydroxyphenyl) naphthalene-1-carboxylate?
The IUPAC name of (2,3,4,5-tetrachloro-6-hydroxyphenyl) naphthalene-1-carboxylate (CID 134111711) is (2,3,4,5-tetrachloro-6-hydroxyphenyl) naphthalene-1-carboxylate.
What is the SMILES notation for (2,3,4,5-tetrachloro-6-hydroxyphenyl) naphthalene-1-carboxylate?
The canonical SMILES for (2,3,4,5-tetrachloro-6-hydroxyphenyl) naphthalene-1-carboxylate is O=C(Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl)c1cccc2ccccc12.
What is the InChIKey of (2,3,4,5-tetrachloro-6-hydroxyphenyl) naphthalene-1-carboxylate?
The InChIKey is JOTUGRZNFQBSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8Cl4O3/c18-11-12(19)14(21)16(15(22)13(11)20)24-17(23)10-7-3-5-8-4-1-2-6-9(8)10/h1-7,22H.
What are the key properties of (2,3,4,5-tetrachloro-6-hydroxyphenyl) naphthalene-1-carboxylate?
(2,3,4,5-tetrachloro-6-hydroxyphenyl) naphthalene-1-carboxylate has a molecular weight of 402.06 g/mol, XLogP of 6.38, 2 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-hydroxyphenyl) naphthalene-1-carboxylate is sourced from PubChem (CID 134111711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).