2-[(4-butan-2-ylphenoxy)methoxy]-1,3-diphenylbenzene

C29H28O2 — CID 89251443

IUPAC2-[(4-butan-2-ylphenoxy)methoxy]-1,3-diphenylbenzene
SMILESCCC(C)c1ccc(OCOc2c(-c3ccccc3)cccc2-c2ccccc2)cc1
InChIInChI=1S/C29H28O2/c1-3-22(2)23-17-19-26(20-18-23)30-21-31-29-27(24-11-6-4-7-12-24)15-10-16-28(29)25-13-8-5-9-14-25/h4-20,22H,3,21H2,1-2H3
InChIKeyNETPBHSYEKMKKQ-UHFFFAOYSA-N
MW408.54 g/mol
LogP7.95
Rot. Bonds8

About 2-[(4-butan-2-ylphenoxy)methoxy]-1,3-diphenylbenzene

2-[(4-butan-2-ylphenoxy)methoxy]-1,3-diphenylbenzene (PubChem CID 89251443) has the molecular formula C29H28O2 and a molecular weight of 408.54 g/mol. Its IUPAC name is 2-[(4-butan-2-ylphenoxy)methoxy]-1,3-diphenylbenzene.

Molecular Properties

Compound Name2-[(4-butan-2-ylphenoxy)methoxy]-1,3-diphenylbenzene
PubChem CID89251443
Molecular FormulaC29H28O2
Molecular Weight408.54 g/mol
Exact Mass408.21
IUPAC Name2-[(4-butan-2-ylphenoxy)methoxy]-1,3-diphenylbenzene
SMILESCCC(C)c1ccc(OCOc2c(-c3ccccc3)cccc2-c2ccccc2)cc1
InChIInChI=1S/C29H28O2/c1-3-22(2)23-17-19-26(20-18-23)30-21-31-29-27(24-11-6-4-7-12-24)15-10-16-28(29)25-13-8-5-9-14-25/h4-20,22H,3,21H2,1-2H3
InChIKeyNETPBHSYEKMKKQ-UHFFFAOYSA-N
XLogP7.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.54
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-butan-2-yl-6-[(2-phenylphenoxy)methoxy]naphthalene
CID 89251301
1-butan-2-yl-4-(2-phenylethoxy)benzene
CID 90246528
1-butan-2-yl-4-(phenoxymethyl)benzene
CID 59819141
2-ethoxy-1,3-diphenylbenzene;zinc
CID 175181234
1-butan-2-yl-4-(3-phenylpropoxy)benzene
CID 103601085
1-butan-2-yl-4-[2-methoxy-1-[2-(2-phenylphenoxy)ethoxy]ethoxy]benzene
CID 89342263
1-(2-bromoethoxymethoxy)-4-butan-2-ylbenzene
CID 58559906
1-N,5-N-bis(4-butan-2-ylphenyl)-1-N,5-N-bis(4-phenylphenyl)naphthalene-1,5-diamine
CID 58426696
1-butan-2-yl-4-(3-phenylprop-2-ynoxy)benzene
CID 107668986
1-butan-2-yl-4-(1-phenylethoxy)benzene
CID 58079027
9-(4-butan-2-ylphenyl)-10-(4-phenylphenyl)anthracene
CID 58602181
1-(4-butan-2-ylphenoxy)butan-2-amine
CID 107664163

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butan-2-ylphenoxy)methoxy]-1,3-diphenylbenzene?
The IUPAC name of 2-[(4-butan-2-ylphenoxy)methoxy]-1,3-diphenylbenzene (CID 89251443) is 2-[(4-butan-2-ylphenoxy)methoxy]-1,3-diphenylbenzene.
What is the SMILES notation for 2-[(4-butan-2-ylphenoxy)methoxy]-1,3-diphenylbenzene?
The canonical SMILES for 2-[(4-butan-2-ylphenoxy)methoxy]-1,3-diphenylbenzene is CCC(C)c1ccc(OCOc2c(-c3ccccc3)cccc2-c2ccccc2)cc1.
What is the InChIKey of 2-[(4-butan-2-ylphenoxy)methoxy]-1,3-diphenylbenzene?
The InChIKey is NETPBHSYEKMKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O2/c1-3-22(2)23-17-19-26(20-18-23)30-21-31-29-27(24-11-6-4-7-12-24)15-10-16-28(29)25-13-8-5-9-14-25/h4-20,22H,3,21H2,1-2H3.
What are the key properties of 2-[(4-butan-2-ylphenoxy)methoxy]-1,3-diphenylbenzene?
2-[(4-butan-2-ylphenoxy)methoxy]-1,3-diphenylbenzene has a molecular weight of 408.54 g/mol, XLogP of 7.95, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butan-2-ylphenoxy)methoxy]-1,3-diphenylbenzene is sourced from PubChem (CID 89251443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).