2-[[1,1-bis(2-butoxy-5-tert-butylphenyl)-1-hydroxypropan-2-yl]iminomethyl]-6-fluorophenol

C38H52FNO4 — CID 135476001

IUPAC2-[[1,1-bis(2-butoxy-5-tert-butylphenyl)-1-hydroxypropan-2-yl]iminomethyl]-6-fluorophenol
SMILESCCCCOc1ccc(C(C)(C)C)cc1C(O)(c1cc(C(C)(C)C)ccc1OCCCC)C(C)/N=C\c1cccc(F)c1O
InChIInChI=1S/C38H52FNO4/c1-10-12-21-43-33-19-17-28(36(4,5)6)23-30(33)38(42,26(3)40-25-27-15-14-16-32(39)35(27)41)31-24-29(37(7,8)9)18-20-34(31)44-22-13-11-2/h14-20,23-26,41-42H,10-13,21-22H2,1-9H3/b40-25-
InChIKeyKCMIBFSFVAMTBQ-QNHWSJEBSA-N
MW605.84 g/mol
LogP9.23
Rot. Bonds13

About 2-[[1,1-bis(2-butoxy-5-tert-butylphenyl)-1-hydroxypropan-2-yl]iminomethyl]-6-fluorophenol

2-[[1,1-bis(2-butoxy-5-tert-butylphenyl)-1-hydroxypropan-2-yl]iminomethyl]-6-fluorophenol (PubChem CID 135476001) has the molecular formula C38H52FNO4 and a molecular weight of 605.84 g/mol. Its IUPAC name is 2-[[1,1-bis(2-butoxy-5-tert-butylphenyl)-1-hydroxypropan-2-yl]iminomethyl]-6-fluorophenol.

Molecular Properties

Compound Name2-[[1,1-bis(2-butoxy-5-tert-butylphenyl)-1-hydroxypropan-2-yl]iminomethyl]-6-fluorophenol
PubChem CID135476001
Molecular FormulaC38H52FNO4
Molecular Weight605.84 g/mol
Exact Mass605.39
IUPAC Name2-[[1,1-bis(2-butoxy-5-tert-butylphenyl)-1-hydroxypropan-2-yl]iminomethyl]-6-fluorophenol
SMILESCCCCOc1ccc(C(C)(C)C)cc1C(O)(c1cc(C(C)(C)C)ccc1OCCCC)C(C)/N=C\c1cccc(F)c1O
InChIInChI=1S/C38H52FNO4/c1-10-12-21-43-33-19-17-28(36(4,5)6)23-30(33)38(42,26(3)40-25-27-15-14-16-32(39)35(27)41)31-24-29(37(7,8)9)18-20-34(31)44-22-13-11-2/h14-20,23-26,41-42H,10-13,21-22H2,1-9H3/b40-25-
InChIKeyKCMIBFSFVAMTBQ-QNHWSJEBSA-N
XLogP9.23
TPSA71.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.84
LogP ≤ 59.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1,1-bis(2-butoxy-5-tert-butylphenyl)-1-hydroxypropan-2-yl]iminomethyl]-6-fluorophenol?
The IUPAC name of 2-[[1,1-bis(2-butoxy-5-tert-butylphenyl)-1-hydroxypropan-2-yl]iminomethyl]-6-fluorophenol (CID 135476001) is 2-[[1,1-bis(2-butoxy-5-tert-butylphenyl)-1-hydroxypropan-2-yl]iminomethyl]-6-fluorophenol.
What is the SMILES notation for 2-[[1,1-bis(2-butoxy-5-tert-butylphenyl)-1-hydroxypropan-2-yl]iminomethyl]-6-fluorophenol?
The canonical SMILES for 2-[[1,1-bis(2-butoxy-5-tert-butylphenyl)-1-hydroxypropan-2-yl]iminomethyl]-6-fluorophenol is CCCCOc1ccc(C(C)(C)C)cc1C(O)(c1cc(C(C)(C)C)ccc1OCCCC)C(C)/N=C\c1cccc(F)c1O.
What is the InChIKey of 2-[[1,1-bis(2-butoxy-5-tert-butylphenyl)-1-hydroxypropan-2-yl]iminomethyl]-6-fluorophenol?
The InChIKey is KCMIBFSFVAMTBQ-QNHWSJEBSA-N. The full InChI is InChI=1S/C38H52FNO4/c1-10-12-21-43-33-19-17-28(36(4,5)6)23-30(33)38(42,26(3)40-25-27-15-14-16-32(39)35(27)41)31-24-29(37(7,8)9)18-20-34(31)44-22-13-11-2/h14-20,23-26,41-42H,10-13,21-22H2,1-9H3/b40-25-.
What are the key properties of 2-[[1,1-bis(2-butoxy-5-tert-butylphenyl)-1-hydroxypropan-2-yl]iminomethyl]-6-fluorophenol?
2-[[1,1-bis(2-butoxy-5-tert-butylphenyl)-1-hydroxypropan-2-yl]iminomethyl]-6-fluorophenol has a molecular weight of 605.84 g/mol, XLogP of 9.23, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,1-bis(2-butoxy-5-tert-butylphenyl)-1-hydroxypropan-2-yl]iminomethyl]-6-fluorophenol is sourced from PubChem (CID 135476001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).