4-butyl-2-[[2-[(5-butyl-2-hydroxy-3-propan-2-ylphenyl)methylideneamino]-4-methoxyphenyl]iminomethyl]-6-propan-2-ylphenol

C35H46N2O3 — CID 137099330

IUPAC4-butyl-2-[[2-[(5-butyl-2-hydroxy-3-propan-2-ylphenyl)methylideneamino]-4-methoxyphenyl]iminomethyl]-6-propan-2-ylphenol
SMILESCCCCc1cc(/C=N/c2ccc(OC)cc2/N=C/c2cc(CCCC)cc(C(C)C)c2O)c(O)c(C(C)C)c1
InChIInChI=1S/C35H46N2O3/c1-8-10-12-25-16-27(34(38)30(18-25)23(3)4)21-36-32-15-14-29(40-7)20-33(32)37-22-28-17-26(13-11-9-2)19-31(24(5)6)35(28)39/h14-24,38-39H,8-13H2,1-7H3/b36-21+,37-22+
InChIKeyYERWPXFPGNFUGN-HLVKTBDNSA-N
MW542.76 g/mol
LogP9.54
Rot. Bonds13

About 4-butyl-2-[[2-[(5-butyl-2-hydroxy-3-propan-2-ylphenyl)methylideneamino]-4-methoxyphenyl]iminomethyl]-6-propan-2-ylphenol

4-butyl-2-[[2-[(5-butyl-2-hydroxy-3-propan-2-ylphenyl)methylideneamino]-4-methoxyphenyl]iminomethyl]-6-propan-2-ylphenol (PubChem CID 137099330) has the molecular formula C35H46N2O3 and a molecular weight of 542.76 g/mol. Its IUPAC name is 4-butyl-2-[[2-[(5-butyl-2-hydroxy-3-propan-2-ylphenyl)methylideneamino]-4-methoxyphenyl]iminomethyl]-6-propan-2-ylphenol.

Molecular Properties

Compound Name4-butyl-2-[[2-[(5-butyl-2-hydroxy-3-propan-2-ylphenyl)methylideneamino]-4-methoxyphenyl]iminomethyl]-6-propan-2-ylphenol
PubChem CID137099330
Molecular FormulaC35H46N2O3
Molecular Weight542.76 g/mol
Exact Mass542.35
IUPAC Name4-butyl-2-[[2-[(5-butyl-2-hydroxy-3-propan-2-ylphenyl)methylideneamino]-4-methoxyphenyl]iminomethyl]-6-propan-2-ylphenol
SMILESCCCCc1cc(/C=N/c2ccc(OC)cc2/N=C/c2cc(CCCC)cc(C(C)C)c2O)c(O)c(C(C)C)c1
InChIInChI=1S/C35H46N2O3/c1-8-10-12-25-16-27(34(38)30(18-25)23(3)4)21-36-32-15-14-29(40-7)20-33(32)37-22-28-17-26(13-11-9-2)19-31(24(5)6)35(28)39/h14-24,38-39H,8-13H2,1-7H3/b36-21+,37-22+
InChIKeyYERWPXFPGNFUGN-HLVKTBDNSA-N
XLogP9.54
TPSA74.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.76
LogP ≤ 59.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-butyl-2-[[2-[(5-butyl-2-hydroxy-3-propan-2-ylphenyl)methylideneamino]phenyl]iminomethyl]-6-propan-2-ylphenol;cobalt(2+);diacetate
CID 159140445
cobalt(2+);4-(2,2-dimethylpropyl)-2-[[2-[[5-(2,2-dimethylpropyl)-2-hydroxy-3-propan-2-ylphenyl]methylideneamino]-4-methoxyphenyl]iminomethyl]-6-propan-2-ylphenol;diacetate
CID 161245419
4-butyl-2-[[4-[(5-butyl-2-hydroxy-3-propan-2-ylphenyl)methylideneamino]phenyl]iminomethyl]-6-propan-2-ylphenol;cobalt(2+);diacetate
CID 173034017
2-[[2-[[2-hydroxy-5-(2-methylpropyl)-3-propan-2-ylphenyl]methylideneamino]phenyl]iminomethyl]-4-(2-methylpropyl)-6-propan-2-ylphenol
CID 137108335
cobalt(2+);2-[[2-[(2-hydroxy-3-methyl-5-propan-2-ylphenyl)methylideneamino]-4-methoxyphenyl]iminomethyl]-6-methyl-4-propan-2-ylphenol;diacetate
CID 173033897
4-butyl-2-[[4-[(5-butyl-2-hydroxy-3-methylphenyl)methylideneamino]phenyl]iminomethyl]-6-methylphenol
CID 137143929
2-[[3-[[2-hydroxy-3,5-di(propan-2-yl)phenyl]methylideneamino]naphthalen-2-yl]iminomethyl]-4,6-di(propan-2-yl)phenol
CID 137128809
2-tert-butyl-6-[[2-[[3-tert-butyl-2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]-4-methoxyphenyl]iminomethyl]-4-(trifluoromethyl)phenol
CID 137037567
carbanide;carbonic acid;cobalt;tributyl-[4-[4-hydroxy-3-[2-[(2-hydroxy-5-pentyl-3-propan-2-ylphenyl)methylideneamino]ethyliminomethyl]-5-propan-2-ylphenyl]butyl]azanium
CID 159795596
2-[[2-[(2-hydroxy-5-phenylphenyl)methylideneamino]-4-methoxyphenyl]iminomethyl]-4-phenylphenol
CID 137076335
4-ethyl-2-[2-[(5-ethyl-2-hydroxy-3-propan-2-ylphenyl)methylideneamino]ethyliminomethyl]-6-propan-2-ylphenol
CID 137117917
2-[[3-[[2-hydroxy-3-methyl-5-(3-methylbutyl)phenyl]methylideneamino]naphthalen-2-yl]iminomethyl]-6-methyl-4-(3-methylbutyl)phenol
CID 137048789

Frequently Asked Questions

What is the IUPAC name of 4-butyl-2-[[2-[(5-butyl-2-hydroxy-3-propan-2-ylphenyl)methylideneamino]-4-methoxyphenyl]iminomethyl]-6-propan-2-ylphenol?
The IUPAC name of 4-butyl-2-[[2-[(5-butyl-2-hydroxy-3-propan-2-ylphenyl)methylideneamino]-4-methoxyphenyl]iminomethyl]-6-propan-2-ylphenol (CID 137099330) is 4-butyl-2-[[2-[(5-butyl-2-hydroxy-3-propan-2-ylphenyl)methylideneamino]-4-methoxyphenyl]iminomethyl]-6-propan-2-ylphenol.
What is the SMILES notation for 4-butyl-2-[[2-[(5-butyl-2-hydroxy-3-propan-2-ylphenyl)methylideneamino]-4-methoxyphenyl]iminomethyl]-6-propan-2-ylphenol?
The canonical SMILES for 4-butyl-2-[[2-[(5-butyl-2-hydroxy-3-propan-2-ylphenyl)methylideneamino]-4-methoxyphenyl]iminomethyl]-6-propan-2-ylphenol is CCCCc1cc(/C=N/c2ccc(OC)cc2/N=C/c2cc(CCCC)cc(C(C)C)c2O)c(O)c(C(C)C)c1.
What is the InChIKey of 4-butyl-2-[[2-[(5-butyl-2-hydroxy-3-propan-2-ylphenyl)methylideneamino]-4-methoxyphenyl]iminomethyl]-6-propan-2-ylphenol?
The InChIKey is YERWPXFPGNFUGN-HLVKTBDNSA-N. The full InChI is InChI=1S/C35H46N2O3/c1-8-10-12-25-16-27(34(38)30(18-25)23(3)4)21-36-32-15-14-29(40-7)20-33(32)37-22-28-17-26(13-11-9-2)19-31(24(5)6)35(28)39/h14-24,38-39H,8-13H2,1-7H3/b36-21+,37-22+.
What are the key properties of 4-butyl-2-[[2-[(5-butyl-2-hydroxy-3-propan-2-ylphenyl)methylideneamino]-4-methoxyphenyl]iminomethyl]-6-propan-2-ylphenol?
4-butyl-2-[[2-[(5-butyl-2-hydroxy-3-propan-2-ylphenyl)methylideneamino]-4-methoxyphenyl]iminomethyl]-6-propan-2-ylphenol has a molecular weight of 542.76 g/mol, XLogP of 9.54, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2-[[2-[(5-butyl-2-hydroxy-3-propan-2-ylphenyl)methylideneamino]-4-methoxyphenyl]iminomethyl]-6-propan-2-ylphenol is sourced from PubChem (CID 137099330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).