(1-iodonaphthalen-2-yl) 3,4-dichlorobenzoate

C17H9Cl2IO2 — CID 2725721

IUPAC(1-iodonaphthalen-2-yl) 3,4-dichlorobenzoate
SMILESO=C(Oc1ccc2ccccc2c1I)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H9Cl2IO2/c18-13-7-5-11(9-14(13)19)17(21)22-15-8-6-10-3-1-2-4-12(10)16(15)20/h1-9H
InChIKeyAERNYZBWOXLBJC-UHFFFAOYSA-N
MW443.07 g/mol
LogP5.97
Rot. Bonds2

About (1-iodonaphthalen-2-yl) 3,4-dichlorobenzoate

(1-iodonaphthalen-2-yl) 3,4-dichlorobenzoate (PubChem CID 2725721) has the molecular formula C17H9Cl2IO2 and a molecular weight of 443.07 g/mol. Its IUPAC name is (1-iodonaphthalen-2-yl) 3,4-dichlorobenzoate.

Molecular Properties

Compound Name(1-iodonaphthalen-2-yl) 3,4-dichlorobenzoate
PubChem CID2725721
Molecular FormulaC17H9Cl2IO2
Molecular Weight443.07 g/mol
Exact Mass441.90
IUPAC Name(1-iodonaphthalen-2-yl) 3,4-dichlorobenzoate
SMILESO=C(Oc1ccc2ccccc2c1I)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H9Cl2IO2/c18-13-7-5-11(9-14(13)19)17(21)22-15-8-6-10-3-1-2-4-12(10)16(15)20/h1-9H
InChIKeyAERNYZBWOXLBJC-UHFFFAOYSA-N
XLogP5.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.07
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3,4-dichlorophenyl) naphthalene-2-carboxylate
CID 7959552
(2-ethoxyphenyl) 3,4-dichlorobenzoate
CID 733877
(2-chloro-4-formylphenyl) naphthalene-2-carboxylate
CID 804637
(1-bromonaphthalen-2-yl) 3-iodo-4-methoxybenzoate
CID 23010939
(1-bromonaphthalen-2-yl) 3-iodo-4-methylbenzoate
CID 23011125
methyl 4-benzoyloxy-3-chlorobenzoate
CID 47098649
[1-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
CID 4063401
[1-[(Z)-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate
CID 6247941
(1-hydroxy-9,10-dioxoanthracen-2-yl) 3,4-dichlorobenzoate
CID 71597638
[2-(benzylamino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 4803829
(2R)-2-(3,4-dichlorobenzoyl)oxy-3-naphthalen-2-ylpropanoic acid
CID 153297041
(4-methoxyphenyl) 3-chloro-4-(4-methoxybenzoyl)oxybenzoate
CID 118425827

Frequently Asked Questions

What is the IUPAC name of (1-iodonaphthalen-2-yl) 3,4-dichlorobenzoate?
The IUPAC name of (1-iodonaphthalen-2-yl) 3,4-dichlorobenzoate (CID 2725721) is (1-iodonaphthalen-2-yl) 3,4-dichlorobenzoate.
What is the SMILES notation for (1-iodonaphthalen-2-yl) 3,4-dichlorobenzoate?
The canonical SMILES for (1-iodonaphthalen-2-yl) 3,4-dichlorobenzoate is O=C(Oc1ccc2ccccc2c1I)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (1-iodonaphthalen-2-yl) 3,4-dichlorobenzoate?
The InChIKey is AERNYZBWOXLBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9Cl2IO2/c18-13-7-5-11(9-14(13)19)17(21)22-15-8-6-10-3-1-2-4-12(10)16(15)20/h1-9H.
What are the key properties of (1-iodonaphthalen-2-yl) 3,4-dichlorobenzoate?
(1-iodonaphthalen-2-yl) 3,4-dichlorobenzoate has a molecular weight of 443.07 g/mol, XLogP of 5.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-iodonaphthalen-2-yl) 3,4-dichlorobenzoate is sourced from PubChem (CID 2725721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).