4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)methyl]-3,5-bis(phenylmethoxy)benzene

C41H46O4 — CID 158085246

IUPAC4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)methyl]-3,5-bis(phenylmethoxy)benzene
SMILESCCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OCc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)cc1
InChIInChI=1S/C31H32O3.C10H14O/c1-3-24(2)28-14-16-29(17-15-28)32-23-27-18-30(33-21-25-10-6-4-7-11-25)20-31(19-27)34-22-26-12-8-5-9-13-26;1-3-8(2)9-4-6-10(11)7-5-9/h4-20,24H,3,21-23H2,1-2H3;4-8,11H,3H2,1-2H3
InChIKeyFNKXJSMNEXYWMR-UHFFFAOYSA-N
MW602.82 g/mol
LogP10.84
Rot. Bonds13

About 4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)methyl]-3,5-bis(phenylmethoxy)benzene

4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)methyl]-3,5-bis(phenylmethoxy)benzene (PubChem CID 158085246) has the molecular formula C41H46O4 and a molecular weight of 602.82 g/mol. Its IUPAC name is 4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)methyl]-3,5-bis(phenylmethoxy)benzene.

Molecular Properties

Compound Name4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)methyl]-3,5-bis(phenylmethoxy)benzene
PubChem CID158085246
Molecular FormulaC41H46O4
Molecular Weight602.82 g/mol
Exact Mass602.34
IUPAC Name4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)methyl]-3,5-bis(phenylmethoxy)benzene
SMILESCCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OCc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)cc1
InChIInChI=1S/C31H32O3.C10H14O/c1-3-24(2)28-14-16-29(17-15-28)32-23-27-18-30(33-21-25-10-6-4-7-11-25)20-31(19-27)34-22-26-12-8-5-9-13-26;1-3-8(2)9-4-6-10(11)7-5-9/h4-20,24H,3,21-23H2,1-2H3;4-8,11H,3H2,1-2H3
InChIKeyFNKXJSMNEXYWMR-UHFFFAOYSA-N
XLogP10.84
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.82
LogP ≤ 510.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-butan-2-yl-4-(phenoxymethyl)benzene
CID 59819141
1-butan-2-yl-4-[(4-ethylphenyl)methoxy]benzene
CID 107669037
4-butan-2-yl-2-phenylmethoxyphenol
CID 58776827
butan-2-ylbenzene;4-[(4-butan-2-ylphenyl)methoxy]-2-hydroxybenzoic acid
CID 158505754
1-butan-2-yl-4-[(3-chlorophenyl)methoxy]benzene
CID 103599968
1-butan-2-yl-4-(2-phenylethoxy)benzene
CID 90246528
4-[(4-butan-2-ylphenyl)methoxy]-2-hydroxybenzoic acid
CID 90075851
1,3-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]-5-(2-methylpropyl)benzene
CID 59422757
N-[4-[(2R)-butan-2-yl]phenyl]-3-phenylmethoxybenzamide
CID 8778703
1-butan-2-yl-4-(3-phenylpropoxy)benzene
CID 103601085
1-(4,4-dimethylpentan-2-yl)-4-phenylmethoxybenzene
CID 23566423
3-(4-phenylmethoxyphenyl)butanethioamide
CID 83932935

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)methyl]-3,5-bis(phenylmethoxy)benzene?
The IUPAC name of 4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)methyl]-3,5-bis(phenylmethoxy)benzene (CID 158085246) is 4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)methyl]-3,5-bis(phenylmethoxy)benzene.
What is the SMILES notation for 4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)methyl]-3,5-bis(phenylmethoxy)benzene?
The canonical SMILES for 4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)methyl]-3,5-bis(phenylmethoxy)benzene is CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OCc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)cc1.
What is the InChIKey of 4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)methyl]-3,5-bis(phenylmethoxy)benzene?
The InChIKey is FNKXJSMNEXYWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32O3.C10H14O/c1-3-24(2)28-14-16-29(17-15-28)32-23-27-18-30(33-21-25-10-6-4-7-11-25)20-31(19-27)34-22-26-12-8-5-9-13-26;1-3-8(2)9-4-6-10(11)7-5-9/h4-20,24H,3,21-23H2,1-2H3;4-8,11H,3H2,1-2H3.
What are the key properties of 4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)methyl]-3,5-bis(phenylmethoxy)benzene?
4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)methyl]-3,5-bis(phenylmethoxy)benzene has a molecular weight of 602.82 g/mol, XLogP of 10.84, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)methyl]-3,5-bis(phenylmethoxy)benzene is sourced from PubChem (CID 158085246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).