2-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-1,3-benzoxazole

C27H29N3O3 — CID 122196370

IUPAC2-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-1,3-benzoxazole
SMILESCOc1ccccc1N1CCN(CCCOc2ccc(-c3nc4ccccc4o3)cc2)CC1
InChIInChI=1S/C27H29N3O3/c1-31-26-10-5-3-8-24(26)30-18-16-29(17-19-30)15-6-20-32-22-13-11-21(12-14-22)27-28-23-7-2-4-9-25(23)33-27/h2-5,7-14H,6,15-20H2,1H3
InChIKeyMJHYYYGWONMZQV-UHFFFAOYSA-N
MW443.55 g/mol
LogP5.09
Rot. Bonds8

About 2-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-1,3-benzoxazole

2-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-1,3-benzoxazole (PubChem CID 122196370) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 2-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-1,3-benzoxazole
PubChem CID122196370
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name2-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-1,3-benzoxazole
SMILESCOc1ccccc1N1CCN(CCCOc2ccc(-c3nc4ccccc4o3)cc2)CC1
InChIInChI=1S/C27H29N3O3/c1-31-26-10-5-3-8-24(26)30-18-16-29(17-19-30)15-6-20-32-22-13-11-21(12-14-22)27-28-23-7-2-4-9-25(23)33-27/h2-5,7-14H,6,15-20H2,1H3
InChIKeyMJHYYYGWONMZQV-UHFFFAOYSA-N
XLogP5.09
TPSA50.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-1,3-benzoxazole (CID 122196370) is 2-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-1,3-benzoxazole is COc1ccccc1N1CCN(CCCOc2ccc(-c3nc4ccccc4o3)cc2)CC1.
What is the InChIKey of 2-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-1,3-benzoxazole?
The InChIKey is MJHYYYGWONMZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-31-26-10-5-3-8-24(26)30-18-16-29(17-19-30)15-6-20-32-22-13-11-21(12-14-22)27-28-23-7-2-4-9-25(23)33-27/h2-5,7-14H,6,15-20H2,1H3.
What are the key properties of 2-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-1,3-benzoxazole?
2-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-1,3-benzoxazole has a molecular weight of 443.55 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 122196370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).