1-(4-methoxy-2-phenylmethoxyphenyl)-2-nitro-3-[4-(trifluoromethyl)phenyl]benzene

C27H20F3NO4 — CID 24750429

IUPAC1-(4-methoxy-2-phenylmethoxyphenyl)-2-nitro-3-[4-(trifluoromethyl)phenyl]benzene
SMILESCOc1ccc(-c2cccc(-c3ccc(C(F)(F)F)cc3)c2[N+](=O)[O-])c(OCc2ccccc2)c1
InChIInChI=1S/C27H20F3NO4/c1-34-21-14-15-23(25(16-21)35-17-18-6-3-2-4-7-18)24-9-5-8-22(26(24)31(32)33)19-10-12-20(13-11-19)27(28,29)30/h2-16H,17H2,1H3
InChIKeyBLAAJALBFMFROY-UHFFFAOYSA-N
MW479.45 g/mol
LogP7.54
Rot. Bonds7

About 1-(4-methoxy-2-phenylmethoxyphenyl)-2-nitro-3-[4-(trifluoromethyl)phenyl]benzene

1-(4-methoxy-2-phenylmethoxyphenyl)-2-nitro-3-[4-(trifluoromethyl)phenyl]benzene (PubChem CID 24750429) has the molecular formula C27H20F3NO4 and a molecular weight of 479.45 g/mol. Its IUPAC name is 1-(4-methoxy-2-phenylmethoxyphenyl)-2-nitro-3-[4-(trifluoromethyl)phenyl]benzene.

Molecular Properties

Compound Name1-(4-methoxy-2-phenylmethoxyphenyl)-2-nitro-3-[4-(trifluoromethyl)phenyl]benzene
PubChem CID24750429
Molecular FormulaC27H20F3NO4
Molecular Weight479.45 g/mol
Exact Mass479.13
IUPAC Name1-(4-methoxy-2-phenylmethoxyphenyl)-2-nitro-3-[4-(trifluoromethyl)phenyl]benzene
SMILESCOc1ccc(-c2cccc(-c3ccc(C(F)(F)F)cc3)c2[N+](=O)[O-])c(OCc2ccccc2)c1
InChIInChI=1S/C27H20F3NO4/c1-34-21-14-15-23(25(16-21)35-17-18-6-3-2-4-7-18)24-9-5-8-22(26(24)31(32)33)19-10-12-20(13-11-19)27(28,29)30/h2-16H,17H2,1H3
InChIKeyBLAAJALBFMFROY-UHFFFAOYSA-N
XLogP7.54
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.45
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-methoxy-2-phenylmethoxyphenyl)-2-nitro-3-[4-(trifluoromethyl)phenyl]benzene?
The IUPAC name of 1-(4-methoxy-2-phenylmethoxyphenyl)-2-nitro-3-[4-(trifluoromethyl)phenyl]benzene (CID 24750429) is 1-(4-methoxy-2-phenylmethoxyphenyl)-2-nitro-3-[4-(trifluoromethyl)phenyl]benzene.
What is the SMILES notation for 1-(4-methoxy-2-phenylmethoxyphenyl)-2-nitro-3-[4-(trifluoromethyl)phenyl]benzene?
The canonical SMILES for 1-(4-methoxy-2-phenylmethoxyphenyl)-2-nitro-3-[4-(trifluoromethyl)phenyl]benzene is COc1ccc(-c2cccc(-c3ccc(C(F)(F)F)cc3)c2[N+](=O)[O-])c(OCc2ccccc2)c1.
What is the InChIKey of 1-(4-methoxy-2-phenylmethoxyphenyl)-2-nitro-3-[4-(trifluoromethyl)phenyl]benzene?
The InChIKey is BLAAJALBFMFROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3NO4/c1-34-21-14-15-23(25(16-21)35-17-18-6-3-2-4-7-18)24-9-5-8-22(26(24)31(32)33)19-10-12-20(13-11-19)27(28,29)30/h2-16H,17H2,1H3.
What are the key properties of 1-(4-methoxy-2-phenylmethoxyphenyl)-2-nitro-3-[4-(trifluoromethyl)phenyl]benzene?
1-(4-methoxy-2-phenylmethoxyphenyl)-2-nitro-3-[4-(trifluoromethyl)phenyl]benzene has a molecular weight of 479.45 g/mol, XLogP of 7.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-2-phenylmethoxyphenyl)-2-nitro-3-[4-(trifluoromethyl)phenyl]benzene is sourced from PubChem (CID 24750429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).