[(1S,3S)-1,2,2,3-tetramethylcyclopentyl]methyl 4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzoate

C27H30N2O3 — CID 135768034

IUPAC[(1S,3S)-1,2,2,3-tetramethylcyclopentyl]methyl 4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzoate
SMILESC[C@H]1CC[C@](C)(COC(=O)c2ccc(/N=N/c3c(O)ccc4ccccc34)cc2)C1(C)C
InChIInChI=1S/C27H30N2O3/c1-18-15-16-27(4,26(18,2)3)17-32-25(31)20-9-12-21(13-10-20)28-29-24-22-8-6-5-7-19(22)11-14-23(24)30/h5-14,18,30H,15-17H2,1-4H3/b29-28+/t18-,27+/m0/s1
InChIKeyRXKGVUCNZGYOMG-JAIJFQQLSA-N
MW430.55 g/mol
LogP7.58
Rot. Bonds5

About [(1S,3S)-1,2,2,3-tetramethylcyclopentyl]methyl 4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzoate

[(1S,3S)-1,2,2,3-tetramethylcyclopentyl]methyl 4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzoate (PubChem CID 135768034) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is [(1S,3S)-1,2,2,3-tetramethylcyclopentyl]methyl 4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzoate.

Molecular Properties

Compound Name[(1S,3S)-1,2,2,3-tetramethylcyclopentyl]methyl 4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzoate
PubChem CID135768034
Molecular FormulaC27H30N2O3
Molecular Weight430.55 g/mol
Exact Mass430.23
IUPAC Name[(1S,3S)-1,2,2,3-tetramethylcyclopentyl]methyl 4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzoate
SMILESC[C@H]1CC[C@](C)(COC(=O)c2ccc(/N=N/c3c(O)ccc4ccccc34)cc2)C1(C)C
InChIInChI=1S/C27H30N2O3/c1-18-15-16-27(4,26(18,2)3)17-32-25(31)20-9-12-21(13-10-20)28-29-24-22-8-6-5-7-19(22)11-14-23(24)30/h5-14,18,30H,15-17H2,1-4H3/b29-28+/t18-,27+/m0/s1
InChIKeyRXKGVUCNZGYOMG-JAIJFQQLSA-N
XLogP7.58
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-1,2,2,3-tetramethylcyclopentyl]methyl 4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzoate?
The IUPAC name of [(1S,3S)-1,2,2,3-tetramethylcyclopentyl]methyl 4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzoate (CID 135768034) is [(1S,3S)-1,2,2,3-tetramethylcyclopentyl]methyl 4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzoate.
What is the SMILES notation for [(1S,3S)-1,2,2,3-tetramethylcyclopentyl]methyl 4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzoate?
The canonical SMILES for [(1S,3S)-1,2,2,3-tetramethylcyclopentyl]methyl 4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzoate is C[C@H]1CC[C@](C)(COC(=O)c2ccc(/N=N/c3c(O)ccc4ccccc34)cc2)C1(C)C.
What is the InChIKey of [(1S,3S)-1,2,2,3-tetramethylcyclopentyl]methyl 4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzoate?
The InChIKey is RXKGVUCNZGYOMG-JAIJFQQLSA-N. The full InChI is InChI=1S/C27H30N2O3/c1-18-15-16-27(4,26(18,2)3)17-32-25(31)20-9-12-21(13-10-20)28-29-24-22-8-6-5-7-19(22)11-14-23(24)30/h5-14,18,30H,15-17H2,1-4H3/b29-28+/t18-,27+/m0/s1.
What are the key properties of [(1S,3S)-1,2,2,3-tetramethylcyclopentyl]methyl 4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzoate?
[(1S,3S)-1,2,2,3-tetramethylcyclopentyl]methyl 4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzoate has a molecular weight of 430.55 g/mol, XLogP of 7.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-1,2,2,3-tetramethylcyclopentyl]methyl 4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzoate is sourced from PubChem (CID 135768034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).