[4-[bis(1H-pyrrol-2-yl)methyl]-3,5-dimethylphenyl] 2-chloroacetate

C19H19ClN2O2 — CID 11674571

IUPAC[4-[bis(1H-pyrrol-2-yl)methyl]-3,5-dimethylphenyl] 2-chloroacetate
SMILESCc1cc(OC(=O)CCl)cc(C)c1C(c1ccc[nH]1)c1ccc[nH]1
InChIInChI=1S/C19H19ClN2O2/c1-12-9-14(24-17(23)11-20)10-13(2)18(12)19(15-5-3-7-21-15)16-6-4-8-22-16/h3-10,19,21-22H,11H2,1-2H3
InChIKeyKTDKLURHTLPPOA-UHFFFAOYSA-N
MW342.83 g/mol
LogP4.28
Rot. Bonds5

About [4-[bis(1H-pyrrol-2-yl)methyl]-3,5-dimethylphenyl] 2-chloroacetate

[4-[bis(1H-pyrrol-2-yl)methyl]-3,5-dimethylphenyl] 2-chloroacetate (PubChem CID 11674571) has the molecular formula C19H19ClN2O2 and a molecular weight of 342.83 g/mol. Its IUPAC name is [4-[bis(1H-pyrrol-2-yl)methyl]-3,5-dimethylphenyl] 2-chloroacetate.

Molecular Properties

Compound Name[4-[bis(1H-pyrrol-2-yl)methyl]-3,5-dimethylphenyl] 2-chloroacetate
PubChem CID11674571
Molecular FormulaC19H19ClN2O2
Molecular Weight342.83 g/mol
Exact Mass342.11
IUPAC Name[4-[bis(1H-pyrrol-2-yl)methyl]-3,5-dimethylphenyl] 2-chloroacetate
SMILESCc1cc(OC(=O)CCl)cc(C)c1C(c1ccc[nH]1)c1ccc[nH]1
InChIInChI=1S/C19H19ClN2O2/c1-12-9-14(24-17(23)11-20)10-13(2)18(12)19(15-5-3-7-21-15)16-6-4-8-22-16/h3-10,19,21-22H,11H2,1-2H3
InChIKeyKTDKLURHTLPPOA-UHFFFAOYSA-N
XLogP4.28
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[bis(1H-pyrrol-2-yl)methyl]-3,5-dimethylphenyl] 2-chloroacetate?
The IUPAC name of [4-[bis(1H-pyrrol-2-yl)methyl]-3,5-dimethylphenyl] 2-chloroacetate (CID 11674571) is [4-[bis(1H-pyrrol-2-yl)methyl]-3,5-dimethylphenyl] 2-chloroacetate.
What is the SMILES notation for [4-[bis(1H-pyrrol-2-yl)methyl]-3,5-dimethylphenyl] 2-chloroacetate?
The canonical SMILES for [4-[bis(1H-pyrrol-2-yl)methyl]-3,5-dimethylphenyl] 2-chloroacetate is Cc1cc(OC(=O)CCl)cc(C)c1C(c1ccc[nH]1)c1ccc[nH]1.
What is the InChIKey of [4-[bis(1H-pyrrol-2-yl)methyl]-3,5-dimethylphenyl] 2-chloroacetate?
The InChIKey is KTDKLURHTLPPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O2/c1-12-9-14(24-17(23)11-20)10-13(2)18(12)19(15-5-3-7-21-15)16-6-4-8-22-16/h3-10,19,21-22H,11H2,1-2H3.
What are the key properties of [4-[bis(1H-pyrrol-2-yl)methyl]-3,5-dimethylphenyl] 2-chloroacetate?
[4-[bis(1H-pyrrol-2-yl)methyl]-3,5-dimethylphenyl] 2-chloroacetate has a molecular weight of 342.83 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis(1H-pyrrol-2-yl)methyl]-3,5-dimethylphenyl] 2-chloroacetate is sourced from PubChem (CID 11674571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).