[2,4-dibromo-3-(4-methoxy-3-propan-2-ylphenoxy)-6-nitrophenyl]-phenylmethanone

C23H19Br2NO5 — CID 141017959

IUPAC[2,4-dibromo-3-(4-methoxy-3-propan-2-ylphenoxy)-6-nitrophenyl]-phenylmethanone
SMILESCOc1ccc(Oc2c(Br)cc([N+](=O)[O-])c(C(=O)c3ccccc3)c2Br)cc1C(C)C
InChIInChI=1S/C23H19Br2NO5/c1-13(2)16-11-15(9-10-19(16)30-3)31-23-17(24)12-18(26(28)29)20(21(23)25)22(27)14-7-5-4-6-8-14/h4-13H,1-3H3
InChIKeyMJSIWOJPCCDCIJ-UHFFFAOYSA-N
MW549.22 g/mol
LogP7.28
Rot. Bonds7

About [2,4-dibromo-3-(4-methoxy-3-propan-2-ylphenoxy)-6-nitrophenyl]-phenylmethanone

[2,4-dibromo-3-(4-methoxy-3-propan-2-ylphenoxy)-6-nitrophenyl]-phenylmethanone (PubChem CID 141017959) has the molecular formula C23H19Br2NO5 and a molecular weight of 549.22 g/mol. Its IUPAC name is [2,4-dibromo-3-(4-methoxy-3-propan-2-ylphenoxy)-6-nitrophenyl]-phenylmethanone.

Molecular Properties

Compound Name[2,4-dibromo-3-(4-methoxy-3-propan-2-ylphenoxy)-6-nitrophenyl]-phenylmethanone
PubChem CID141017959
Molecular FormulaC23H19Br2NO5
Molecular Weight549.22 g/mol
Exact Mass546.96
IUPAC Name[2,4-dibromo-3-(4-methoxy-3-propan-2-ylphenoxy)-6-nitrophenyl]-phenylmethanone
SMILESCOc1ccc(Oc2c(Br)cc([N+](=O)[O-])c(C(=O)c3ccccc3)c2Br)cc1C(C)C
InChIInChI=1S/C23H19Br2NO5/c1-13(2)16-11-15(9-10-19(16)30-3)31-23-17(24)12-18(26(28)29)20(21(23)25)22(27)14-7-5-4-6-8-14/h4-13H,1-3H3
InChIKeyMJSIWOJPCCDCIJ-UHFFFAOYSA-N
XLogP7.28
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.22
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [2,4-dibromo-3-(4-methoxy-3-propan-2-ylphenoxy)-6-nitrophenyl]-phenylmethanone?
The IUPAC name of [2,4-dibromo-3-(4-methoxy-3-propan-2-ylphenoxy)-6-nitrophenyl]-phenylmethanone (CID 141017959) is [2,4-dibromo-3-(4-methoxy-3-propan-2-ylphenoxy)-6-nitrophenyl]-phenylmethanone.
What is the SMILES notation for [2,4-dibromo-3-(4-methoxy-3-propan-2-ylphenoxy)-6-nitrophenyl]-phenylmethanone?
The canonical SMILES for [2,4-dibromo-3-(4-methoxy-3-propan-2-ylphenoxy)-6-nitrophenyl]-phenylmethanone is COc1ccc(Oc2c(Br)cc([N+](=O)[O-])c(C(=O)c3ccccc3)c2Br)cc1C(C)C.
What is the InChIKey of [2,4-dibromo-3-(4-methoxy-3-propan-2-ylphenoxy)-6-nitrophenyl]-phenylmethanone?
The InChIKey is MJSIWOJPCCDCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Br2NO5/c1-13(2)16-11-15(9-10-19(16)30-3)31-23-17(24)12-18(26(28)29)20(21(23)25)22(27)14-7-5-4-6-8-14/h4-13H,1-3H3.
What are the key properties of [2,4-dibromo-3-(4-methoxy-3-propan-2-ylphenoxy)-6-nitrophenyl]-phenylmethanone?
[2,4-dibromo-3-(4-methoxy-3-propan-2-ylphenoxy)-6-nitrophenyl]-phenylmethanone has a molecular weight of 549.22 g/mol, XLogP of 7.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dibromo-3-(4-methoxy-3-propan-2-ylphenoxy)-6-nitrophenyl]-phenylmethanone is sourced from PubChem (CID 141017959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).