3-tert-butyl-4-[1-(2-tert-butyl-4-hydroxyphenyl)propyl]phenol;4-[(4-hydroxyphenyl)-naphthalen-1-ylmethyl]phenol

C46H50O4 — CID 158398469

IUPAC3-tert-butyl-4-[1-(2-tert-butyl-4-hydroxyphenyl)propyl]phenol;4-[(4-hydroxyphenyl)-naphthalen-1-ylmethyl]phenol
SMILESCCC(c1ccc(O)cc1C(C)(C)C)c1ccc(O)cc1C(C)(C)C.Oc1ccc(C(c2ccc(O)cc2)c2cccc3ccccc23)cc1
InChIInChI=1S/C23H18O2.C23H32O2/c24-19-12-8-17(9-13-19)23(18-10-14-20(25)15-11-18)22-7-3-5-16-4-1-2-6-21(16)22;1-8-17(18-11-9-15(24)13-20(18)22(2,3)4)19-12-10-16(25)14-21(19)23(5,6)7/h1-15,23-25H;9-14,17,24-25H,8H2,1-7H3
InChIKeyGXURRDFHQSTPLB-UHFFFAOYSA-N
MW666.90 g/mol
LogP11.67
Rot. Bonds6

About 3-tert-butyl-4-[1-(2-tert-butyl-4-hydroxyphenyl)propyl]phenol;4-[(4-hydroxyphenyl)-naphthalen-1-ylmethyl]phenol

3-tert-butyl-4-[1-(2-tert-butyl-4-hydroxyphenyl)propyl]phenol;4-[(4-hydroxyphenyl)-naphthalen-1-ylmethyl]phenol (PubChem CID 158398469) has the molecular formula C46H50O4 and a molecular weight of 666.90 g/mol. Its IUPAC name is 3-tert-butyl-4-[1-(2-tert-butyl-4-hydroxyphenyl)propyl]phenol;4-[(4-hydroxyphenyl)-naphthalen-1-ylmethyl]phenol.

Molecular Properties

Compound Name3-tert-butyl-4-[1-(2-tert-butyl-4-hydroxyphenyl)propyl]phenol;4-[(4-hydroxyphenyl)-naphthalen-1-ylmethyl]phenol
PubChem CID158398469
Molecular FormulaC46H50O4
Molecular Weight666.90 g/mol
Exact Mass666.37
IUPAC Name3-tert-butyl-4-[1-(2-tert-butyl-4-hydroxyphenyl)propyl]phenol;4-[(4-hydroxyphenyl)-naphthalen-1-ylmethyl]phenol
SMILESCCC(c1ccc(O)cc1C(C)(C)C)c1ccc(O)cc1C(C)(C)C.Oc1ccc(C(c2ccc(O)cc2)c2cccc3ccccc23)cc1
InChIInChI=1S/C23H18O2.C23H32O2/c24-19-12-8-17(9-13-19)23(18-10-14-20(25)15-11-18)22-7-3-5-16-4-1-2-6-21(16)22;1-8-17(18-11-9-15(24)13-20(18)22(2,3)4)19-12-10-16(25)14-21(19)23(5,6)7/h1-15,23-25H;9-14,17,24-25H,8H2,1-7H3
InChIKeyGXURRDFHQSTPLB-UHFFFAOYSA-N
XLogP11.67
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.90
LogP ≤ 511.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

1-[phenyl-(4-propan-2-ylphenyl)methyl]naphthalene
CID 140715231
1-[(4-methoxyphenyl)-phenylmethyl]naphthalene
CID 19697043
1-[naphthalen-1-yl-(4-phenylphenyl)methyl]naphthalene-2,6-diol
CID 134202914
1-[[4-[4-[4-[bis(4-phenylphenyl)methyl]phenyl]phenyl]phenyl]-phenylmethyl]naphthalene;1-[[4-[4-[[4-[4-[naphthalen-1-yl(phenyl)methyl]phenyl]phenyl]-phenylmethyl]phenyl]phenyl]-phenylmethyl]naphthalene
CID 91356771
1-amino-2-methyl-1-naphthalen-1-ylpropan-2-ol
CID 23091320
2-[1-(4-tert-butylphenyl)propyl]phenol
CID 174617278
2-[1-(2,5-dihydroxyphenyl)propyl]benzene-1,4-diol
CID 56611171
(1S,2S)-1,2-dinaphthalen-1-ylethane-1,2-diol
CID 10470897
1-methylnaphthalene;1-[[4-(4-methylphenyl)phenyl]-phenylmethyl]naphthalene;toluene
CID 142867953
(1R)-1-naphthalen-1-ylpropan-1-ol
CID 10877844
butan-2-ylbenzene;1-butan-2-ylnaphthalene;2-butan-2-ylnaphthalene;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;ethane;methane;naphthalen-2-yl 2,2-dimethylbutanoate;phenyl 2,2-dimethylbutanoate
CID 158585618
1-[(2R)-butan-2-yl]naphthalene;pentane
CID 142150914

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-[1-(2-tert-butyl-4-hydroxyphenyl)propyl]phenol;4-[(4-hydroxyphenyl)-naphthalen-1-ylmethyl]phenol?
The IUPAC name of 3-tert-butyl-4-[1-(2-tert-butyl-4-hydroxyphenyl)propyl]phenol;4-[(4-hydroxyphenyl)-naphthalen-1-ylmethyl]phenol (CID 158398469) is 3-tert-butyl-4-[1-(2-tert-butyl-4-hydroxyphenyl)propyl]phenol;4-[(4-hydroxyphenyl)-naphthalen-1-ylmethyl]phenol.
What is the SMILES notation for 3-tert-butyl-4-[1-(2-tert-butyl-4-hydroxyphenyl)propyl]phenol;4-[(4-hydroxyphenyl)-naphthalen-1-ylmethyl]phenol?
The canonical SMILES for 3-tert-butyl-4-[1-(2-tert-butyl-4-hydroxyphenyl)propyl]phenol;4-[(4-hydroxyphenyl)-naphthalen-1-ylmethyl]phenol is CCC(c1ccc(O)cc1C(C)(C)C)c1ccc(O)cc1C(C)(C)C.Oc1ccc(C(c2ccc(O)cc2)c2cccc3ccccc23)cc1.
What is the InChIKey of 3-tert-butyl-4-[1-(2-tert-butyl-4-hydroxyphenyl)propyl]phenol;4-[(4-hydroxyphenyl)-naphthalen-1-ylmethyl]phenol?
The InChIKey is GXURRDFHQSTPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O2.C23H32O2/c24-19-12-8-17(9-13-19)23(18-10-14-20(25)15-11-18)22-7-3-5-16-4-1-2-6-21(16)22;1-8-17(18-11-9-15(24)13-20(18)22(2,3)4)19-12-10-16(25)14-21(19)23(5,6)7/h1-15,23-25H;9-14,17,24-25H,8H2,1-7H3.
What are the key properties of 3-tert-butyl-4-[1-(2-tert-butyl-4-hydroxyphenyl)propyl]phenol;4-[(4-hydroxyphenyl)-naphthalen-1-ylmethyl]phenol?
3-tert-butyl-4-[1-(2-tert-butyl-4-hydroxyphenyl)propyl]phenol;4-[(4-hydroxyphenyl)-naphthalen-1-ylmethyl]phenol has a molecular weight of 666.90 g/mol, XLogP of 11.67, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-[1-(2-tert-butyl-4-hydroxyphenyl)propyl]phenol;4-[(4-hydroxyphenyl)-naphthalen-1-ylmethyl]phenol is sourced from PubChem (CID 158398469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).