methyl 2-chloro-4-iodobenzoate;methyl 2-chloro-4-(1-methylpyrazol-4-yl)benzoate

C20H17Cl2IN2O4 — CID 158275466

IUPACmethyl 2-chloro-4-iodobenzoate;methyl 2-chloro-4-(1-methylpyrazol-4-yl)benzoate
SMILESCOC(=O)c1ccc(-c2cnn(C)c2)cc1Cl.COC(=O)c1ccc(I)cc1Cl
InChIInChI=1S/C12H11ClN2O2.C8H6ClIO2/c1-15-7-9(6-14-15)8-3-4-10(11(13)5-8)12(16)17-2;1-12-8(11)6-3-2-5(10)4-7(6)9/h3-7H,1-2H3;2-4H,1H3
InChIKeyGJNZXRCWEBQHSS-UHFFFAOYSA-N
MW547.18 g/mol
LogP5.26
Rot. Bonds3

About methyl 2-chloro-4-iodobenzoate;methyl 2-chloro-4-(1-methylpyrazol-4-yl)benzoate

methyl 2-chloro-4-iodobenzoate;methyl 2-chloro-4-(1-methylpyrazol-4-yl)benzoate (PubChem CID 158275466) has the molecular formula C20H17Cl2IN2O4 and a molecular weight of 547.18 g/mol. Its IUPAC name is methyl 2-chloro-4-iodobenzoate;methyl 2-chloro-4-(1-methylpyrazol-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-iodobenzoate;methyl 2-chloro-4-(1-methylpyrazol-4-yl)benzoate
PubChem CID158275466
Molecular FormulaC20H17Cl2IN2O4
Molecular Weight547.18 g/mol
Exact Mass545.96
IUPAC Namemethyl 2-chloro-4-iodobenzoate;methyl 2-chloro-4-(1-methylpyrazol-4-yl)benzoate
SMILESCOC(=O)c1ccc(-c2cnn(C)c2)cc1Cl.COC(=O)c1ccc(I)cc1Cl
InChIInChI=1S/C12H11ClN2O2.C8H6ClIO2/c1-15-7-9(6-14-15)8-3-4-10(11(13)5-8)12(16)17-2;1-12-8(11)6-3-2-5(10)4-7(6)9/h3-7H,1-2H3;2-4H,1H3
InChIKeyGJNZXRCWEBQHSS-UHFFFAOYSA-N
XLogP5.26
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.18
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-iodobenzoate;methyl 2-chloro-4-(1-methylpyrazol-4-yl)benzoate?
The IUPAC name of methyl 2-chloro-4-iodobenzoate;methyl 2-chloro-4-(1-methylpyrazol-4-yl)benzoate (CID 158275466) is methyl 2-chloro-4-iodobenzoate;methyl 2-chloro-4-(1-methylpyrazol-4-yl)benzoate.
What is the SMILES notation for methyl 2-chloro-4-iodobenzoate;methyl 2-chloro-4-(1-methylpyrazol-4-yl)benzoate?
The canonical SMILES for methyl 2-chloro-4-iodobenzoate;methyl 2-chloro-4-(1-methylpyrazol-4-yl)benzoate is COC(=O)c1ccc(-c2cnn(C)c2)cc1Cl.COC(=O)c1ccc(I)cc1Cl.
What is the InChIKey of methyl 2-chloro-4-iodobenzoate;methyl 2-chloro-4-(1-methylpyrazol-4-yl)benzoate?
The InChIKey is GJNZXRCWEBQHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2.C8H6ClIO2/c1-15-7-9(6-14-15)8-3-4-10(11(13)5-8)12(16)17-2;1-12-8(11)6-3-2-5(10)4-7(6)9/h3-7H,1-2H3;2-4H,1H3.
What are the key properties of methyl 2-chloro-4-iodobenzoate;methyl 2-chloro-4-(1-methylpyrazol-4-yl)benzoate?
methyl 2-chloro-4-iodobenzoate;methyl 2-chloro-4-(1-methylpyrazol-4-yl)benzoate has a molecular weight of 547.18 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-iodobenzoate;methyl 2-chloro-4-(1-methylpyrazol-4-yl)benzoate is sourced from PubChem (CID 158275466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).