[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl] thiocyanate

C32H40N2O3S — CID 14746763

IUPAC[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl] thiocyanate
SMILESCCC(C)(C)c1ccc(OCCCCNC(=O)c2cc(SC#N)c3ccccc3c2O)c(C(C)(C)CC)c1
InChIInChI=1S/C32H40N2O3S/c1-7-31(3,4)22-15-16-27(26(19-22)32(5,6)8-2)37-18-12-11-17-34-30(36)25-20-28(38-21-33)23-13-9-10-14-24(23)29(25)35/h9-10,13-16,19-20,35H,7-8,11-12,17-18H2,1-6H3,(H,34,36)
InChIKeyAMFNUOUVRLLGDJ-UHFFFAOYSA-N
MW532.75 g/mol
LogP8.08
Rot. Bonds12

About [3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl] thiocyanate

[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl] thiocyanate (PubChem CID 14746763) has the molecular formula C32H40N2O3S and a molecular weight of 532.75 g/mol. Its IUPAC name is [3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl] thiocyanate.

Molecular Properties

Compound Name[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl] thiocyanate
PubChem CID14746763
Molecular FormulaC32H40N2O3S
Molecular Weight532.75 g/mol
Exact Mass532.28
IUPAC Name[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl] thiocyanate
SMILESCCC(C)(C)c1ccc(OCCCCNC(=O)c2cc(SC#N)c3ccccc3c2O)c(C(C)(C)CC)c1
InChIInChI=1S/C32H40N2O3S/c1-7-31(3,4)22-15-16-27(26(19-22)32(5,6)8-2)37-18-12-11-17-34-30(36)25-20-28(38-21-33)23-13-9-10-14-24(23)29(25)35/h9-10,13-16,19-20,35H,7-8,11-12,17-18H2,1-6H3,(H,34,36)
InChIKeyAMFNUOUVRLLGDJ-UHFFFAOYSA-N
XLogP8.08
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.75
LogP ≤ 58.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl] thiocyanate?
The IUPAC name of [3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl] thiocyanate (CID 14746763) is [3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl] thiocyanate.
What is the SMILES notation for [3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl] thiocyanate?
The canonical SMILES for [3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl] thiocyanate is CCC(C)(C)c1ccc(OCCCCNC(=O)c2cc(SC#N)c3ccccc3c2O)c(C(C)(C)CC)c1.
What is the InChIKey of [3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl] thiocyanate?
The InChIKey is AMFNUOUVRLLGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O3S/c1-7-31(3,4)22-15-16-27(26(19-22)32(5,6)8-2)37-18-12-11-17-34-30(36)25-20-28(38-21-33)23-13-9-10-14-24(23)29(25)35/h9-10,13-16,19-20,35H,7-8,11-12,17-18H2,1-6H3,(H,34,36).
What are the key properties of [3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl] thiocyanate?
[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl] thiocyanate has a molecular weight of 532.75 g/mol, XLogP of 8.08, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl] thiocyanate is sourced from PubChem (CID 14746763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).