(4-cyclohexylphenyl) 2-chloro-5-iodobenzoate

C19H18ClIO2 — CID 22310283

IUPAC(4-cyclohexylphenyl) 2-chloro-5-iodobenzoate
SMILESO=C(Oc1ccc(C2CCCCC2)cc1)c1cc(I)ccc1Cl
InChIInChI=1S/C19H18ClIO2/c20-18-11-8-15(21)12-17(18)19(22)23-16-9-6-14(7-10-16)13-4-2-1-3-5-13/h6-13H,1-5H2
InChIKeyFERMPUJXYVSXHS-UHFFFAOYSA-N
MW440.71 g/mol
LogP6.21
Rot. Bonds3

About (4-cyclohexylphenyl) 2-chloro-5-iodobenzoate

(4-cyclohexylphenyl) 2-chloro-5-iodobenzoate (PubChem CID 22310283) has the molecular formula C19H18ClIO2 and a molecular weight of 440.71 g/mol. Its IUPAC name is (4-cyclohexylphenyl) 2-chloro-5-iodobenzoate.

Molecular Properties

Compound Name(4-cyclohexylphenyl) 2-chloro-5-iodobenzoate
PubChem CID22310283
Molecular FormulaC19H18ClIO2
Molecular Weight440.71 g/mol
Exact Mass440.00
IUPAC Name(4-cyclohexylphenyl) 2-chloro-5-iodobenzoate
SMILESO=C(Oc1ccc(C2CCCCC2)cc1)c1cc(I)ccc1Cl
InChIInChI=1S/C19H18ClIO2/c20-18-11-8-15(21)12-17(18)19(22)23-16-9-6-14(7-10-16)13-4-2-1-3-5-13/h6-13H,1-5H2
InChIKeyFERMPUJXYVSXHS-UHFFFAOYSA-N
XLogP6.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.71
LogP ≤ 56.21
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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Frequently Asked Questions

What is the IUPAC name of (4-cyclohexylphenyl) 2-chloro-5-iodobenzoate?
The IUPAC name of (4-cyclohexylphenyl) 2-chloro-5-iodobenzoate (CID 22310283) is (4-cyclohexylphenyl) 2-chloro-5-iodobenzoate.
What is the SMILES notation for (4-cyclohexylphenyl) 2-chloro-5-iodobenzoate?
The canonical SMILES for (4-cyclohexylphenyl) 2-chloro-5-iodobenzoate is O=C(Oc1ccc(C2CCCCC2)cc1)c1cc(I)ccc1Cl.
What is the InChIKey of (4-cyclohexylphenyl) 2-chloro-5-iodobenzoate?
The InChIKey is FERMPUJXYVSXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClIO2/c20-18-11-8-15(21)12-17(18)19(22)23-16-9-6-14(7-10-16)13-4-2-1-3-5-13/h6-13H,1-5H2.
What are the key properties of (4-cyclohexylphenyl) 2-chloro-5-iodobenzoate?
(4-cyclohexylphenyl) 2-chloro-5-iodobenzoate has a molecular weight of 440.71 g/mol, XLogP of 6.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexylphenyl) 2-chloro-5-iodobenzoate is sourced from PubChem (CID 22310283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).