1-[1,3-bis(phenylmethoxy)propan-2-yloxy]-5-tert-butyl-2-methoxy-3-nitrobenzene

C28H33NO6 — CID 122653070

IUPAC1-[1,3-bis(phenylmethoxy)propan-2-yloxy]-5-tert-butyl-2-methoxy-3-nitrobenzene
SMILESCOc1c(OC(COCc2ccccc2)COCc2ccccc2)cc(C(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C28H33NO6/c1-28(2,3)23-15-25(29(30)31)27(32-4)26(16-23)35-24(19-33-17-21-11-7-5-8-12-21)20-34-18-22-13-9-6-10-14-22/h5-16,24H,17-20H2,1-4H3
InChIKeyYXWCUPHWAIEWHZ-UHFFFAOYSA-N
MW479.57 g/mol
LogP6.08
Rot. Bonds12

About 1-[1,3-bis(phenylmethoxy)propan-2-yloxy]-5-tert-butyl-2-methoxy-3-nitrobenzene

1-[1,3-bis(phenylmethoxy)propan-2-yloxy]-5-tert-butyl-2-methoxy-3-nitrobenzene (PubChem CID 122653070) has the molecular formula C28H33NO6 and a molecular weight of 479.57 g/mol. Its IUPAC name is 1-[1,3-bis(phenylmethoxy)propan-2-yloxy]-5-tert-butyl-2-methoxy-3-nitrobenzene.

Molecular Properties

Compound Name1-[1,3-bis(phenylmethoxy)propan-2-yloxy]-5-tert-butyl-2-methoxy-3-nitrobenzene
PubChem CID122653070
Molecular FormulaC28H33NO6
Molecular Weight479.57 g/mol
Exact Mass479.23
IUPAC Name1-[1,3-bis(phenylmethoxy)propan-2-yloxy]-5-tert-butyl-2-methoxy-3-nitrobenzene
SMILESCOc1c(OC(COCc2ccccc2)COCc2ccccc2)cc(C(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C28H33NO6/c1-28(2,3)23-15-25(29(30)31)27(32-4)26(16-23)35-24(19-33-17-21-11-7-5-8-12-21)20-34-18-22-13-9-6-10-14-22/h5-16,24H,17-20H2,1-4H3
InChIKeyYXWCUPHWAIEWHZ-UHFFFAOYSA-N
XLogP6.08
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.57
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1,3-bis(phenylmethoxy)propan-2-yloxy]-5-tert-butyl-2-methoxy-3-nitrobenzene?
The IUPAC name of 1-[1,3-bis(phenylmethoxy)propan-2-yloxy]-5-tert-butyl-2-methoxy-3-nitrobenzene (CID 122653070) is 1-[1,3-bis(phenylmethoxy)propan-2-yloxy]-5-tert-butyl-2-methoxy-3-nitrobenzene.
What is the SMILES notation for 1-[1,3-bis(phenylmethoxy)propan-2-yloxy]-5-tert-butyl-2-methoxy-3-nitrobenzene?
The canonical SMILES for 1-[1,3-bis(phenylmethoxy)propan-2-yloxy]-5-tert-butyl-2-methoxy-3-nitrobenzene is COc1c(OC(COCc2ccccc2)COCc2ccccc2)cc(C(C)(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 1-[1,3-bis(phenylmethoxy)propan-2-yloxy]-5-tert-butyl-2-methoxy-3-nitrobenzene?
The InChIKey is YXWCUPHWAIEWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO6/c1-28(2,3)23-15-25(29(30)31)27(32-4)26(16-23)35-24(19-33-17-21-11-7-5-8-12-21)20-34-18-22-13-9-6-10-14-22/h5-16,24H,17-20H2,1-4H3.
What are the key properties of 1-[1,3-bis(phenylmethoxy)propan-2-yloxy]-5-tert-butyl-2-methoxy-3-nitrobenzene?
1-[1,3-bis(phenylmethoxy)propan-2-yloxy]-5-tert-butyl-2-methoxy-3-nitrobenzene has a molecular weight of 479.57 g/mol, XLogP of 6.08, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-bis(phenylmethoxy)propan-2-yloxy]-5-tert-butyl-2-methoxy-3-nitrobenzene is sourced from PubChem (CID 122653070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).