2-butan-2-yl-6-[(2-phenylphenoxy)methoxy]naphthalene

C27H26O2 — CID 89251301

IUPAC2-butan-2-yl-6-[(2-phenylphenoxy)methoxy]naphthalene
SMILESCCC(C)c1ccc2cc(OCOc3ccccc3-c3ccccc3)ccc2c1
InChIInChI=1S/C27H26O2/c1-3-20(2)22-13-14-24-18-25(16-15-23(24)17-22)28-19-29-27-12-8-7-11-26(27)21-9-5-4-6-10-21/h4-18,20H,3,19H2,1-2H3
InChIKeyVSMRMMAOTPULBT-UHFFFAOYSA-N
MW382.50 g/mol
LogP7.44
Rot. Bonds7

About 2-butan-2-yl-6-[(2-phenylphenoxy)methoxy]naphthalene

2-butan-2-yl-6-[(2-phenylphenoxy)methoxy]naphthalene (PubChem CID 89251301) has the molecular formula C27H26O2 and a molecular weight of 382.50 g/mol. Its IUPAC name is 2-butan-2-yl-6-[(2-phenylphenoxy)methoxy]naphthalene.

Molecular Properties

Compound Name2-butan-2-yl-6-[(2-phenylphenoxy)methoxy]naphthalene
PubChem CID89251301
Molecular FormulaC27H26O2
Molecular Weight382.50 g/mol
Exact Mass382.19
IUPAC Name2-butan-2-yl-6-[(2-phenylphenoxy)methoxy]naphthalene
SMILESCCC(C)c1ccc2cc(OCOc3ccccc3-c3ccccc3)ccc2c1
InChIInChI=1S/C27H26O2/c1-3-20(2)22-13-14-24-18-25(16-15-23(24)17-22)28-19-29-27-12-8-7-11-26(27)21-9-5-4-6-10-21/h4-18,20H,3,19H2,1-2H3
InChIKeyVSMRMMAOTPULBT-UHFFFAOYSA-N
XLogP7.44
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 57.44
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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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-6-[(2-phenylphenoxy)methoxy]naphthalene?
The IUPAC name of 2-butan-2-yl-6-[(2-phenylphenoxy)methoxy]naphthalene (CID 89251301) is 2-butan-2-yl-6-[(2-phenylphenoxy)methoxy]naphthalene.
What is the SMILES notation for 2-butan-2-yl-6-[(2-phenylphenoxy)methoxy]naphthalene?
The canonical SMILES for 2-butan-2-yl-6-[(2-phenylphenoxy)methoxy]naphthalene is CCC(C)c1ccc2cc(OCOc3ccccc3-c3ccccc3)ccc2c1.
What is the InChIKey of 2-butan-2-yl-6-[(2-phenylphenoxy)methoxy]naphthalene?
The InChIKey is VSMRMMAOTPULBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O2/c1-3-20(2)22-13-14-24-18-25(16-15-23(24)17-22)28-19-29-27-12-8-7-11-26(27)21-9-5-4-6-10-21/h4-18,20H,3,19H2,1-2H3.
What are the key properties of 2-butan-2-yl-6-[(2-phenylphenoxy)methoxy]naphthalene?
2-butan-2-yl-6-[(2-phenylphenoxy)methoxy]naphthalene has a molecular weight of 382.50 g/mol, XLogP of 7.44, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-6-[(2-phenylphenoxy)methoxy]naphthalene is sourced from PubChem (CID 89251301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).