1-bromo-5-methoxy-2-[(E)-2-nitroethenyl]-4-trityloxybenzene

C28H22BrNO4 — CID 10577774

IUPAC1-bromo-5-methoxy-2-[(E)-2-nitroethenyl]-4-trityloxybenzene
SMILESCOc1cc(Br)c(/C=C/[N+](=O)[O-])cc1OC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H22BrNO4/c1-33-26-20-25(29)21(17-18-30(31)32)19-27(26)34-28(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-20H,1H3/b18-17+
InChIKeyLSEFSHIEIJVJQY-ISLYRVAYSA-N
MW516.39 g/mol
LogP7.08
Rot. Bonds8

About 1-bromo-5-methoxy-2-[(E)-2-nitroethenyl]-4-trityloxybenzene

1-bromo-5-methoxy-2-[(E)-2-nitroethenyl]-4-trityloxybenzene (PubChem CID 10577774) has the molecular formula C28H22BrNO4 and a molecular weight of 516.39 g/mol. Its IUPAC name is 1-bromo-5-methoxy-2-[(E)-2-nitroethenyl]-4-trityloxybenzene.

Molecular Properties

Compound Name1-bromo-5-methoxy-2-[(E)-2-nitroethenyl]-4-trityloxybenzene
PubChem CID10577774
Molecular FormulaC28H22BrNO4
Molecular Weight516.39 g/mol
Exact Mass515.07
IUPAC Name1-bromo-5-methoxy-2-[(E)-2-nitroethenyl]-4-trityloxybenzene
SMILESCOc1cc(Br)c(/C=C/[N+](=O)[O-])cc1OC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H22BrNO4/c1-33-26-20-25(29)21(17-18-30(31)32)19-27(26)34-28(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-20H,1H3/b18-17+
InChIKeyLSEFSHIEIJVJQY-ISLYRVAYSA-N
XLogP7.08
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.39
LogP ≤ 57.08
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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

1-bromo-4-methoxy-2-[(Z)-2-nitroethenyl]-5-phenylmethoxybenzene
CID 23888814
1-bromo-5-ethoxy-4-methoxy-2-[(E)-2-nitroethenyl]benzene
CID 6182368
1-bromo-5-methoxy-4-[(E)-2-nitroethenyl]-2-(trifluoromethoxy)benzene
CID 172547200
2-bromo-4-methoxy-1-[(E)-2-nitroethenyl]benzene
CID 130534287
4,5-dimethoxy-2-[(E)-2-nitroethenyl]benzaldehyde
CID 134890164
4-bromo-1-methoxy-2-[(Z)-2-nitroethenyl]benzene
CID 92527994
2-methoxy-1-(2-nitroethenyl)-4-(trifluoromethyl)benzene
CID 67165645
2-methoxy-4-methyl-1-[(E)-2-nitroethenyl]benzene
CID 15128232
(E)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 735828
2,4-dimethoxy-1-trityloxybenzene
CID 67899248
1,2-dimethoxy-4-[(E)-2-nitroethenyl]benzene
CID 709688
1-bromo-3-methoxy-5-[(Z)-2-nitroethenyl]-2-phenylmethoxybenzene
CID 23972782

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-methoxy-2-[(E)-2-nitroethenyl]-4-trityloxybenzene?
The IUPAC name of 1-bromo-5-methoxy-2-[(E)-2-nitroethenyl]-4-trityloxybenzene (CID 10577774) is 1-bromo-5-methoxy-2-[(E)-2-nitroethenyl]-4-trityloxybenzene.
What is the SMILES notation for 1-bromo-5-methoxy-2-[(E)-2-nitroethenyl]-4-trityloxybenzene?
The canonical SMILES for 1-bromo-5-methoxy-2-[(E)-2-nitroethenyl]-4-trityloxybenzene is COc1cc(Br)c(/C=C/[N+](=O)[O-])cc1OC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-bromo-5-methoxy-2-[(E)-2-nitroethenyl]-4-trityloxybenzene?
The InChIKey is LSEFSHIEIJVJQY-ISLYRVAYSA-N. The full InChI is InChI=1S/C28H22BrNO4/c1-33-26-20-25(29)21(17-18-30(31)32)19-27(26)34-28(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-20H,1H3/b18-17+.
What are the key properties of 1-bromo-5-methoxy-2-[(E)-2-nitroethenyl]-4-trityloxybenzene?
1-bromo-5-methoxy-2-[(E)-2-nitroethenyl]-4-trityloxybenzene has a molecular weight of 516.39 g/mol, XLogP of 7.08, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-methoxy-2-[(E)-2-nitroethenyl]-4-trityloxybenzene is sourced from PubChem (CID 10577774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).