(4-chloronaphthalen-1-yl) 2-iodobenzoate

C17H10ClIO2 — CID 7919991

IUPAC(4-chloronaphthalen-1-yl) 2-iodobenzoate
SMILESO=C(Oc1ccc(Cl)c2ccccc12)c1ccccc1I
InChIInChI=1S/C17H10ClIO2/c18-14-9-10-16(12-6-2-1-5-11(12)14)21-17(20)13-7-3-4-8-15(13)19/h1-10H
InChIKeyFSXUPRPWTBGXMG-UHFFFAOYSA-N
MW408.62 g/mol
LogP5.32
Rot. Bonds2

About (4-chloronaphthalen-1-yl) 2-iodobenzoate

(4-chloronaphthalen-1-yl) 2-iodobenzoate (PubChem CID 7919991) has the molecular formula C17H10ClIO2 and a molecular weight of 408.62 g/mol. Its IUPAC name is (4-chloronaphthalen-1-yl) 2-iodobenzoate.

Molecular Properties

Compound Name(4-chloronaphthalen-1-yl) 2-iodobenzoate
PubChem CID7919991
Molecular FormulaC17H10ClIO2
Molecular Weight408.62 g/mol
Exact Mass407.94
IUPAC Name(4-chloronaphthalen-1-yl) 2-iodobenzoate
SMILESO=C(Oc1ccc(Cl)c2ccccc12)c1ccccc1I
InChIInChI=1S/C17H10ClIO2/c18-14-9-10-16(12-6-2-1-5-11(12)14)21-17(20)13-7-3-4-8-15(13)19/h1-10H
InChIKeyFSXUPRPWTBGXMG-UHFFFAOYSA-N
XLogP5.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.62
LogP ≤ 55.32
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

(4-chloronaphthalen-1-yl) 3-methyl-2-nitrobenzoate
CID 7919944
(4-chloronaphthalen-1-yl) pyridine-2-carboxylate
CID 18075291
(4-chloronaphthalen-1-yl) 2-methylprop-2-enoate
CID 13195611
phenyl 2-iodobenzoate
CID 11416063
(4-chloronaphthalen-1-yl) 4-methylsulfonylbenzoate
CID 18081225
(3,4-dichlorophenyl)methyl 2-iodobenzoate
CID 9291865
[1-[(Z)-[(2-iodobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate
CID 6014791
(2-iodobenzoyl)oxyboronic acid
CID 134957148
(4-chloronaphthalene-1-carbonyl) 4-chloronaphthalene-1-carboxylate
CID 57061694
(4-chloronaphthalen-1-yl) 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7920028
[5-(2-methoxybenzoyl)oxynaphthalen-1-yl] 2-methoxybenzoate
CID 11841339
2-(2,3,4-trichlorophenoxy)carbonylbenzoic acid
CID 151222246

Frequently Asked Questions

What is the IUPAC name of (4-chloronaphthalen-1-yl) 2-iodobenzoate?
The IUPAC name of (4-chloronaphthalen-1-yl) 2-iodobenzoate (CID 7919991) is (4-chloronaphthalen-1-yl) 2-iodobenzoate.
What is the SMILES notation for (4-chloronaphthalen-1-yl) 2-iodobenzoate?
The canonical SMILES for (4-chloronaphthalen-1-yl) 2-iodobenzoate is O=C(Oc1ccc(Cl)c2ccccc12)c1ccccc1I.
What is the InChIKey of (4-chloronaphthalen-1-yl) 2-iodobenzoate?
The InChIKey is FSXUPRPWTBGXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClIO2/c18-14-9-10-16(12-6-2-1-5-11(12)14)21-17(20)13-7-3-4-8-15(13)19/h1-10H.
What are the key properties of (4-chloronaphthalen-1-yl) 2-iodobenzoate?
(4-chloronaphthalen-1-yl) 2-iodobenzoate has a molecular weight of 408.62 g/mol, XLogP of 5.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloronaphthalen-1-yl) 2-iodobenzoate is sourced from PubChem (CID 7919991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).