[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate

C18H19ClN2O4 — CID 30764820

IUPAC[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
SMILESCC(=O)NCCCc1ccc(C(=O)COC(=O)c2cc(Cl)c[nH]2)cc1
InChIInChI=1S/C18H19ClN2O4/c1-12(22)20-8-2-3-13-4-6-14(7-5-13)17(23)11-25-18(24)16-9-15(19)10-21-16/h4-7,9-10,21H,2-3,8,11H2,1H3,(H,20,22)
InChIKeyWUVWTOOGONZRFM-UHFFFAOYSA-N
MW362.81 g/mol
LogP2.78
Rot. Bonds8

About [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate

[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate (PubChem CID 30764820) has the molecular formula C18H19ClN2O4 and a molecular weight of 362.81 g/mol. Its IUPAC name is [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
PubChem CID30764820
Molecular FormulaC18H19ClN2O4
Molecular Weight362.81 g/mol
Exact Mass362.10
IUPAC Name[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
SMILESCC(=O)NCCCc1ccc(C(=O)COC(=O)c2cc(Cl)c[nH]2)cc1
InChIInChI=1S/C18H19ClN2O4/c1-12(22)20-8-2-3-13-4-6-14(7-5-13)17(23)11-25-18(24)16-9-15(19)10-21-16/h4-7,9-10,21H,2-3,8,11H2,1H3,(H,20,22)
InChIKeyWUVWTOOGONZRFM-UHFFFAOYSA-N
XLogP2.78
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.81
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate (CID 30764820) is [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate is CC(=O)NCCCc1ccc(C(=O)COC(=O)c2cc(Cl)c[nH]2)cc1.
What is the InChIKey of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate?
The InChIKey is WUVWTOOGONZRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O4/c1-12(22)20-8-2-3-13-4-6-14(7-5-13)17(23)11-25-18(24)16-9-15(19)10-21-16/h4-7,9-10,21H,2-3,8,11H2,1H3,(H,20,22).
What are the key properties of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate?
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate has a molecular weight of 362.81 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 30764820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).