2-(1H-pyrrol-2-yl)ethyl 2-acetyloxy-4-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)methylamino]benzoate

C26H29ClN2O5 — CID 141402615

IUPAC2-(1H-pyrrol-2-yl)ethyl 2-acetyloxy-4-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)methylamino]benzoate
SMILESCC(=O)Oc1cc(NCc2cc(C(C)(C)C)cc(Cl)c2O)ccc1C(=O)OCCc1ccc[nH]1
InChIInChI=1S/C26H29ClN2O5/c1-16(30)34-23-14-20(7-8-21(23)25(32)33-11-9-19-6-5-10-28-19)29-15-17-12-18(26(2,3)4)13-22(27)24(17)31/h5-8,10,12-14,28-29,31H,9,11,15H2,1-4H3
InChIKeyWARWQDXVEXWZJQ-UHFFFAOYSA-N
MW484.98 g/mol
LogP5.61
Rot. Bonds8

About 2-(1H-pyrrol-2-yl)ethyl 2-acetyloxy-4-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)methylamino]benzoate

2-(1H-pyrrol-2-yl)ethyl 2-acetyloxy-4-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)methylamino]benzoate (PubChem CID 141402615) has the molecular formula C26H29ClN2O5 and a molecular weight of 484.98 g/mol. Its IUPAC name is 2-(1H-pyrrol-2-yl)ethyl 2-acetyloxy-4-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)methylamino]benzoate.

Molecular Properties

Compound Name2-(1H-pyrrol-2-yl)ethyl 2-acetyloxy-4-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)methylamino]benzoate
PubChem CID141402615
Molecular FormulaC26H29ClN2O5
Molecular Weight484.98 g/mol
Exact Mass484.18
IUPAC Name2-(1H-pyrrol-2-yl)ethyl 2-acetyloxy-4-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)methylamino]benzoate
SMILESCC(=O)Oc1cc(NCc2cc(C(C)(C)C)cc(Cl)c2O)ccc1C(=O)OCCc1ccc[nH]1
InChIInChI=1S/C26H29ClN2O5/c1-16(30)34-23-14-20(7-8-21(23)25(32)33-11-9-19-6-5-10-28-19)29-15-17-12-18(26(2,3)4)13-22(27)24(17)31/h5-8,10,12-14,28-29,31H,9,11,15H2,1-4H3
InChIKeyWARWQDXVEXWZJQ-UHFFFAOYSA-N
XLogP5.61
TPSA100.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.98
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2-(1H-pyrrol-2-yl)ethyl 2-acetyloxy-4-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)methylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1H-pyrrol-2-yl)ethyl 2-acetyloxy-4-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)methylamino]benzoate?
The IUPAC name of 2-(1H-pyrrol-2-yl)ethyl 2-acetyloxy-4-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)methylamino]benzoate (CID 141402615) is 2-(1H-pyrrol-2-yl)ethyl 2-acetyloxy-4-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)methylamino]benzoate.
What is the SMILES notation for 2-(1H-pyrrol-2-yl)ethyl 2-acetyloxy-4-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)methylamino]benzoate?
The canonical SMILES for 2-(1H-pyrrol-2-yl)ethyl 2-acetyloxy-4-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)methylamino]benzoate is CC(=O)Oc1cc(NCc2cc(C(C)(C)C)cc(Cl)c2O)ccc1C(=O)OCCc1ccc[nH]1.
What is the InChIKey of 2-(1H-pyrrol-2-yl)ethyl 2-acetyloxy-4-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)methylamino]benzoate?
The InChIKey is WARWQDXVEXWZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O5/c1-16(30)34-23-14-20(7-8-21(23)25(32)33-11-9-19-6-5-10-28-19)29-15-17-12-18(26(2,3)4)13-22(27)24(17)31/h5-8,10,12-14,28-29,31H,9,11,15H2,1-4H3.
What are the key properties of 2-(1H-pyrrol-2-yl)ethyl 2-acetyloxy-4-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)methylamino]benzoate?
2-(1H-pyrrol-2-yl)ethyl 2-acetyloxy-4-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)methylamino]benzoate has a molecular weight of 484.98 g/mol, XLogP of 5.61, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-pyrrol-2-yl)ethyl 2-acetyloxy-4-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)methylamino]benzoate is sourced from PubChem (CID 141402615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).