3-(oxolan-2-yl)propyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate

Name: 3-(oxolan-2-yl)propyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₁H₁₉Cl₂NO₄ — CID 156813964

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC3-(oxolan-2-yl)propyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate

SMILESO=C(OCCCC1CCCO1)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1

InChIInChI=1S/C21H19Cl2NO4/c22-15-9-14(10-16(23)12-15)20-24-18-6-5-13(11-19(18)28-20)21(25)27-8-2-4-17-3-1-7-26-17/h5-6,9-12,17H,1-4,7-8H2

InChIKeyAPLFPHCPOGZIBW-UHFFFAOYSA-N

MW420.29 g/mol

LogP5.92

Rot. Bonds6

About 3-(oxolan-2-yl)propyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate

3-(oxolan-2-yl)propyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate (PubChem CID 156813964) has the molecular formula C₂₁H₁₉Cl₂NO₄ and a molecular weight of 420.29 g/mol. Its IUPAC name is 3-(oxolan-2-yl)propyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate.

Molecular Properties

Compound Name	3-(oxolan-2-yl)propyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
PubChem CID	156813964
Molecular Formula	C₂₁H₁₉Cl₂NO₄
Molecular Weight	420.29 g/mol
Exact Mass	419.07
IUPAC Name	3-(oxolan-2-yl)propyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
SMILES	O=C(OCCCC1CCCO1)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1
InChI	InChI=1S/C21H19Cl2NO4/c22-15-9-14(10-16(23)12-15)20-24-18-6-5-13(11-19(18)28-20)21(25)27-8-2-4-17-3-1-7-26-17/h5-6,9-12,17H,1-4,7-8H2
InChIKey	APLFPHCPOGZIBW-UHFFFAOYSA-N
XLogP	5.92
TPSA	61.56 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.29
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-2-yl)propyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate?

The IUPAC name of 3-(oxolan-2-yl)propyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate (CID 156813964) is 3-(oxolan-2-yl)propyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate.

What is the SMILES notation for 3-(oxolan-2-yl)propyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate?

The canonical SMILES for 3-(oxolan-2-yl)propyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate is O=C(OCCCC1CCCO1)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1.

What is the InChIKey of 3-(oxolan-2-yl)propyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate?

The InChIKey is APLFPHCPOGZIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2NO4/c22-15-9-14(10-16(23)12-15)20-24-18-6-5-13(11-19(18)28-20)21(25)27-8-2-4-17-3-1-7-26-17/h5-6,9-12,17H,1-4,7-8H2.

What are the key properties of 3-(oxolan-2-yl)propyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate?

3-(oxolan-2-yl)propyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate has a molecular weight of 420.29 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(oxolan-2-yl)propyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate is sourced from PubChem (CID 156813964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 156813964 — identifiers, structure, computed properties (public domain)

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