2-tert-butyl-6-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxy-5-methoxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-methoxyphenol

C30H42N2O4 — CID 135471088

IUPAC2-tert-butyl-6-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxy-5-methoxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-methoxyphenol
SMILESCOc1cc(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc(OC)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C30H42N2O4/c1-29(2,3)23-15-21(35-7)13-19(27(23)33)17-31-25-11-9-10-12-26(25)32-18-20-14-22(36-8)16-24(28(20)34)30(4,5)6/h13-18,25-26,33-34H,9-12H2,1-8H3/b31-17+,32-18+/t25-,26-/m1/s1
InChIKeyPVYQZSIYVQPOLO-KVTKVSAMSA-N
MW494.68 g/mol
LogP6.56
Rot. Bonds6

About 2-tert-butyl-6-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxy-5-methoxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-methoxyphenol

2-tert-butyl-6-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxy-5-methoxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-methoxyphenol (PubChem CID 135471088) has the molecular formula C30H42N2O4 and a molecular weight of 494.68 g/mol. Its IUPAC name is 2-tert-butyl-6-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxy-5-methoxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-methoxyphenol.

Molecular Properties

Compound Name2-tert-butyl-6-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxy-5-methoxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-methoxyphenol
PubChem CID135471088
Molecular FormulaC30H42N2O4
Molecular Weight494.68 g/mol
Exact Mass494.31
IUPAC Name2-tert-butyl-6-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxy-5-methoxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-methoxyphenol
SMILESCOc1cc(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc(OC)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C30H42N2O4/c1-29(2,3)23-15-21(35-7)13-19(27(23)33)17-31-25-11-9-10-12-26(25)32-18-20-14-22(36-8)16-24(28(20)34)30(4,5)6/h13-18,25-26,33-34H,9-12H2,1-8H3/b31-17+,32-18+/t25-,26-/m1/s1
InChIKeyPVYQZSIYVQPOLO-KVTKVSAMSA-N
XLogP6.56
TPSA83.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.68
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxy-5-methoxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-methoxyphenol?
The IUPAC name of 2-tert-butyl-6-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxy-5-methoxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-methoxyphenol (CID 135471088) is 2-tert-butyl-6-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxy-5-methoxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-methoxyphenol.
What is the SMILES notation for 2-tert-butyl-6-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxy-5-methoxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-methoxyphenol?
The canonical SMILES for 2-tert-butyl-6-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxy-5-methoxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-methoxyphenol is COc1cc(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc(OC)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-6-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxy-5-methoxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-methoxyphenol?
The InChIKey is PVYQZSIYVQPOLO-KVTKVSAMSA-N. The full InChI is InChI=1S/C30H42N2O4/c1-29(2,3)23-15-21(35-7)13-19(27(23)33)17-31-25-11-9-10-12-26(25)32-18-20-14-22(36-8)16-24(28(20)34)30(4,5)6/h13-18,25-26,33-34H,9-12H2,1-8H3/b31-17+,32-18+/t25-,26-/m1/s1.
What are the key properties of 2-tert-butyl-6-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxy-5-methoxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-methoxyphenol?
2-tert-butyl-6-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxy-5-methoxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-methoxyphenol has a molecular weight of 494.68 g/mol, XLogP of 6.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxy-5-methoxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-methoxyphenol is sourced from PubChem (CID 135471088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).