3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1,4-dihydroxynaphthalene-2-carboxamide

C31H41NO4 — CID 150701691

About 3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1,4-dihydroxynaphthalene-2-carboxamide

3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1,4-dihydroxynaphthalene-2-carboxamide (PubChem CID 150701691) has the molecular formula C31H41NO4 and a molecular weight of 491.67 g/mol. Its IUPAC name is 3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1,4-dihydroxynaphthalene-2-carboxamide.

Molecular Properties

• Compound Name: 3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1,4-dihydroxynaphthalene-2-carboxamide
• PubChem CID: 150701691
• Molecular Formula: C31H41NO4
• Molecular Weight: 491.67 g/mol
• Exact Mass: 491.30
• IUPAC Name: 3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1,4-dihydroxynaphthalene-2-carboxamide
• SMILES: CCC(C)(C)c1ccc(OCCCCc2c(C(N)=O)c(O)c3ccccc3c2O)c(C(C)(C)CC)c1
• InChI: InChI=1S/C31H41NO4/c1-7-30(3,4)20-16-17-25(24(19-20)31(5,6)8-2)36-18-12-11-15-23-26(29(32)35)28(34)22-14-10-9-13-21(22)27(23)33/h9-10,13-14,16-17,19,33-34H,7-8,11-12,15,18H2,1-6H3,(H2,32,35)
• InChIKey: JMAARDACHPXLOZ-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 92.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.67
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1,4-dihydroxynaphthalene-2-carboxamide?

The IUPAC name of 3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1,4-dihydroxynaphthalene-2-carboxamide (CID 150701691) is 3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1,4-dihydroxynaphthalene-2-carboxamide.

What is the SMILES notation for 3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1,4-dihydroxynaphthalene-2-carboxamide?

The canonical SMILES for 3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1,4-dihydroxynaphthalene-2-carboxamide is CCC(C)(C)c1ccc(OCCCCc2c(C(N)=O)c(O)c3ccccc3c2O)c(C(C)(C)CC)c1.

What is the InChIKey of 3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1,4-dihydroxynaphthalene-2-carboxamide?

The InChIKey is JMAARDACHPXLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41NO4/c1-7-30(3,4)20-16-17-25(24(19-20)31(5,6)8-2)36-18-12-11-15-23-26(29(32)35)28(34)22-14-10-9-13-21(22)27(23)33/h9-10,13-14,16-17,19,33-34H,7-8,11-12,15,18H2,1-6H3,(H2,32,35).

What are the key properties of 3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1,4-dihydroxynaphthalene-2-carboxamide?

3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1,4-dihydroxynaphthalene-2-carboxamide has a molecular weight of 491.67 g/mol, XLogP of 7.13, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1,4-dihydroxynaphthalene-2-carboxamide is sourced from PubChem (CID 150701691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).