4-tert-butyl-N-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)benzamide

C22H27NO2 — CID 140896299

IUPAC4-tert-butyl-N-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cc3c(cc2O)CCCCC3)cc1
InChIInChI=1S/C22H27NO2/c1-22(2,3)18-11-9-15(10-12-18)21(25)23-19-13-16-7-5-4-6-8-17(16)14-20(19)24/h9-14,24H,4-8H2,1-3H3,(H,23,25)
InChIKeyNFFGSYGLXBWSQG-UHFFFAOYSA-N
MW337.46 g/mol
LogP5.21
Rot. Bonds2

About 4-tert-butyl-N-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)benzamide

4-tert-butyl-N-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)benzamide (PubChem CID 140896299) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is 4-tert-butyl-N-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)benzamide
PubChem CID140896299
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name4-tert-butyl-N-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cc3c(cc2O)CCCCC3)cc1
InChIInChI=1S/C22H27NO2/c1-22(2,3)18-11-9-15(10-12-18)21(25)23-19-13-16-7-5-4-6-8-17(16)14-20(19)24/h9-14,24H,4-8H2,1-3H3,(H,23,25)
InChIKeyNFFGSYGLXBWSQG-UHFFFAOYSA-N
XLogP5.21
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.46
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)benzamide?
The IUPAC name of 4-tert-butyl-N-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)benzamide (CID 140896299) is 4-tert-butyl-N-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)benzamide.
What is the SMILES notation for 4-tert-butyl-N-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)benzamide?
The canonical SMILES for 4-tert-butyl-N-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)benzamide is CC(C)(C)c1ccc(C(=O)Nc2cc3c(cc2O)CCCCC3)cc1.
What is the InChIKey of 4-tert-butyl-N-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)benzamide?
The InChIKey is NFFGSYGLXBWSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2/c1-22(2,3)18-11-9-15(10-12-18)21(25)23-19-13-16-7-5-4-6-8-17(16)14-20(19)24/h9-14,24H,4-8H2,1-3H3,(H,23,25).
What are the key properties of 4-tert-butyl-N-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)benzamide?
4-tert-butyl-N-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)benzamide has a molecular weight of 337.46 g/mol, XLogP of 5.21, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)benzamide is sourced from PubChem (CID 140896299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).