6-[4-[4-[5-(9-methylcarbazol-3-yl)-1,3,4-oxadiazol-2-yl]phenyl]phenoxy]hexyl 2,2-dimethylbutanoate

C39H41N3O4 — CID 71079157

IUPAC6-[4-[4-[5-(9-methylcarbazol-3-yl)-1,3,4-oxadiazol-2-yl]phenyl]phenoxy]hexyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCCCCOc1ccc(-c2ccc(-c3nnc(-c4ccc5c(c4)c4ccccc4n5C)o3)cc2)cc1
InChIInChI=1S/C39H41N3O4/c1-5-39(2,3)38(43)45-25-11-7-6-10-24-44-31-21-18-28(19-22-31)27-14-16-29(17-15-27)36-40-41-37(46-36)30-20-23-35-33(26-30)32-12-8-9-13-34(32)42(35)4/h8-9,12-23,26H,5-7,10-11,24-25H2,1-4H3
InChIKeyWMPCJKOKFQKXIG-UHFFFAOYSA-N
MW615.77 g/mol
LogP9.63
Rot. Bonds13

About 6-[4-[4-[5-(9-methylcarbazol-3-yl)-1,3,4-oxadiazol-2-yl]phenyl]phenoxy]hexyl 2,2-dimethylbutanoate

6-[4-[4-[5-(9-methylcarbazol-3-yl)-1,3,4-oxadiazol-2-yl]phenyl]phenoxy]hexyl 2,2-dimethylbutanoate (PubChem CID 71079157) has the molecular formula C39H41N3O4 and a molecular weight of 615.77 g/mol. Its IUPAC name is 6-[4-[4-[5-(9-methylcarbazol-3-yl)-1,3,4-oxadiazol-2-yl]phenyl]phenoxy]hexyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name6-[4-[4-[5-(9-methylcarbazol-3-yl)-1,3,4-oxadiazol-2-yl]phenyl]phenoxy]hexyl 2,2-dimethylbutanoate
PubChem CID71079157
Molecular FormulaC39H41N3O4
Molecular Weight615.77 g/mol
Exact Mass615.31
IUPAC Name6-[4-[4-[5-(9-methylcarbazol-3-yl)-1,3,4-oxadiazol-2-yl]phenyl]phenoxy]hexyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCCCCOc1ccc(-c2ccc(-c3nnc(-c4ccc5c(c4)c4ccccc4n5C)o3)cc2)cc1
InChIInChI=1S/C39H41N3O4/c1-5-39(2,3)38(43)45-25-11-7-6-10-24-44-31-21-18-28(19-22-31)27-14-16-29(17-15-27)36-40-41-37(46-36)30-20-23-35-33(26-30)32-12-8-9-13-34(32)42(35)4/h8-9,12-23,26H,5-7,10-11,24-25H2,1-4H3
InChIKeyWMPCJKOKFQKXIG-UHFFFAOYSA-N
XLogP9.63
TPSA79.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.77
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 6-[4-[4-[5-(9-methylcarbazol-3-yl)-1,3,4-oxadiazol-2-yl]phenyl]phenoxy]hexyl 2,2-dimethylbutanoate?
The IUPAC name of 6-[4-[4-[5-(9-methylcarbazol-3-yl)-1,3,4-oxadiazol-2-yl]phenyl]phenoxy]hexyl 2,2-dimethylbutanoate (CID 71079157) is 6-[4-[4-[5-(9-methylcarbazol-3-yl)-1,3,4-oxadiazol-2-yl]phenyl]phenoxy]hexyl 2,2-dimethylbutanoate.
What is the SMILES notation for 6-[4-[4-[5-(9-methylcarbazol-3-yl)-1,3,4-oxadiazol-2-yl]phenyl]phenoxy]hexyl 2,2-dimethylbutanoate?
The canonical SMILES for 6-[4-[4-[5-(9-methylcarbazol-3-yl)-1,3,4-oxadiazol-2-yl]phenyl]phenoxy]hexyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCCCCCOc1ccc(-c2ccc(-c3nnc(-c4ccc5c(c4)c4ccccc4n5C)o3)cc2)cc1.
What is the InChIKey of 6-[4-[4-[5-(9-methylcarbazol-3-yl)-1,3,4-oxadiazol-2-yl]phenyl]phenoxy]hexyl 2,2-dimethylbutanoate?
The InChIKey is WMPCJKOKFQKXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N3O4/c1-5-39(2,3)38(43)45-25-11-7-6-10-24-44-31-21-18-28(19-22-31)27-14-16-29(17-15-27)36-40-41-37(46-36)30-20-23-35-33(26-30)32-12-8-9-13-34(32)42(35)4/h8-9,12-23,26H,5-7,10-11,24-25H2,1-4H3.
What are the key properties of 6-[4-[4-[5-(9-methylcarbazol-3-yl)-1,3,4-oxadiazol-2-yl]phenyl]phenoxy]hexyl 2,2-dimethylbutanoate?
6-[4-[4-[5-(9-methylcarbazol-3-yl)-1,3,4-oxadiazol-2-yl]phenyl]phenoxy]hexyl 2,2-dimethylbutanoate has a molecular weight of 615.77 g/mol, XLogP of 9.63, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-[5-(9-methylcarbazol-3-yl)-1,3,4-oxadiazol-2-yl]phenyl]phenoxy]hexyl 2,2-dimethylbutanoate is sourced from PubChem (CID 71079157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).