bis[1-[3-tert-butyl-5-[(dimethylamino)methyl]-4-hydroxyphenyl]naphthalen-2-yl]methanone

C47H52N2O3 — CID 54010835

IUPACbis[1-[3-tert-butyl-5-[(dimethylamino)methyl]-4-hydroxyphenyl]naphthalen-2-yl]methanone
SMILESCN(C)Cc1cc(-c2c(C(=O)c3ccc4ccccc4c3-c3cc(CN(C)C)c(O)c(C(C)(C)C)c3)ccc3ccccc23)cc(C(C)(C)C)c1O
InChIInChI=1S/C47H52N2O3/c1-46(2,3)39-25-31(23-33(43(39)50)27-48(7)8)41-35-17-13-11-15-29(35)19-21-37(41)45(52)38-22-20-30-16-12-14-18-36(30)42(38)32-24-34(28-49(9)10)44(51)40(26-32)47(4,5)6/h11-26,50-51H,27-28H2,1-10H3
InChIKeyKSFMQYBIAXSPQT-UHFFFAOYSA-N
MW692.94 g/mol
LogP10.69
Rot. Bonds8

About bis[1-[3-tert-butyl-5-[(dimethylamino)methyl]-4-hydroxyphenyl]naphthalen-2-yl]methanone

bis[1-[3-tert-butyl-5-[(dimethylamino)methyl]-4-hydroxyphenyl]naphthalen-2-yl]methanone (PubChem CID 54010835) has the molecular formula C47H52N2O3 and a molecular weight of 692.94 g/mol. Its IUPAC name is bis[1-[3-tert-butyl-5-[(dimethylamino)methyl]-4-hydroxyphenyl]naphthalen-2-yl]methanone.

Molecular Properties

Compound Namebis[1-[3-tert-butyl-5-[(dimethylamino)methyl]-4-hydroxyphenyl]naphthalen-2-yl]methanone
PubChem CID54010835
Molecular FormulaC47H52N2O3
Molecular Weight692.94 g/mol
Exact Mass692.40
IUPAC Namebis[1-[3-tert-butyl-5-[(dimethylamino)methyl]-4-hydroxyphenyl]naphthalen-2-yl]methanone
SMILESCN(C)Cc1cc(-c2c(C(=O)c3ccc4ccccc4c3-c3cc(CN(C)C)c(O)c(C(C)(C)C)c3)ccc3ccccc23)cc(C(C)(C)C)c1O
InChIInChI=1S/C47H52N2O3/c1-46(2,3)39-25-31(23-33(43(39)50)27-48(7)8)41-35-17-13-11-15-29(35)19-21-37(41)45(52)38-22-20-30-16-12-14-18-36(30)42(38)32-24-34(28-49(9)10)44(51)40(26-32)47(4,5)6/h11-26,50-51H,27-28H2,1-10H3
InChIKeyKSFMQYBIAXSPQT-UHFFFAOYSA-N
XLogP10.69
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.94
LogP ≤ 510.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

[3-tert-butyl-5-[(dimethylamino)methyl]-4-hydroxyphenyl]-thiophen-2-ylmethanone;hydrochloride
CID 14751263
6-tert-butyl-4-[(dimethylamino)methyl]-2,3-dimethylphenol
CID 22101590
[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-phenylmethanone
CID 14751310
N,N-diethyl-1-naphthalen-2-ylnaphthalene-2-carboxamide
CID 59365458
bis[1-(3-methoxy-4-phenylmethoxyphenyl)naphthalen-2-yl]methanone;manganese;bis(oxygen(2-))
CID 158376040
[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-(2-fluorophenyl)methanone
CID 14751319
1-(2-tert-butylphenyl)-N,N-dimethylmethanamine
CID 21304895
3-tert-butyl-5-[1-[2-(3-tert-butyl-5-formyl-4-hydroxyphenoxy)naphthalen-1-yl]naphthalen-2-yl]oxy-2-hydroxybenzaldehyde
CID 101472716
2,4-ditert-butyl-6-[[propan-2-yl(quinolin-2-ylmethyl)amino]methyl]phenol
CID 122226834
[2-(1,3-dioxoinden-2-yl)quinolin-1-ium-8-yl] 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate
CID 142527530
6-(3,5-ditert-butyl-4-hydroxyphenyl)benzo[a]phenazin-5-ol
CID 170895271
methyl 1-(4-methylphenyl)naphthalene-2-carboxylate
CID 139635247

Frequently Asked Questions

What is the IUPAC name of bis[1-[3-tert-butyl-5-[(dimethylamino)methyl]-4-hydroxyphenyl]naphthalen-2-yl]methanone?
The IUPAC name of bis[1-[3-tert-butyl-5-[(dimethylamino)methyl]-4-hydroxyphenyl]naphthalen-2-yl]methanone (CID 54010835) is bis[1-[3-tert-butyl-5-[(dimethylamino)methyl]-4-hydroxyphenyl]naphthalen-2-yl]methanone.
What is the SMILES notation for bis[1-[3-tert-butyl-5-[(dimethylamino)methyl]-4-hydroxyphenyl]naphthalen-2-yl]methanone?
The canonical SMILES for bis[1-[3-tert-butyl-5-[(dimethylamino)methyl]-4-hydroxyphenyl]naphthalen-2-yl]methanone is CN(C)Cc1cc(-c2c(C(=O)c3ccc4ccccc4c3-c3cc(CN(C)C)c(O)c(C(C)(C)C)c3)ccc3ccccc23)cc(C(C)(C)C)c1O.
What is the InChIKey of bis[1-[3-tert-butyl-5-[(dimethylamino)methyl]-4-hydroxyphenyl]naphthalen-2-yl]methanone?
The InChIKey is KSFMQYBIAXSPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52N2O3/c1-46(2,3)39-25-31(23-33(43(39)50)27-48(7)8)41-35-17-13-11-15-29(35)19-21-37(41)45(52)38-22-20-30-16-12-14-18-36(30)42(38)32-24-34(28-49(9)10)44(51)40(26-32)47(4,5)6/h11-26,50-51H,27-28H2,1-10H3.
What are the key properties of bis[1-[3-tert-butyl-5-[(dimethylamino)methyl]-4-hydroxyphenyl]naphthalen-2-yl]methanone?
bis[1-[3-tert-butyl-5-[(dimethylamino)methyl]-4-hydroxyphenyl]naphthalen-2-yl]methanone has a molecular weight of 692.94 g/mol, XLogP of 10.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-[3-tert-butyl-5-[(dimethylamino)methyl]-4-hydroxyphenyl]naphthalen-2-yl]methanone is sourced from PubChem (CID 54010835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).