1-[4-[4-(3,4-dimethylbenzoyl)-2-nitrophenoxy]phenyl]ethanone

C23H19NO5 — CID 1126001

IUPAC1-[4-[4-(3,4-dimethylbenzoyl)-2-nitrophenoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(Oc2ccc(C(=O)c3ccc(C)c(C)c3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H19NO5/c1-14-4-5-18(12-15(14)2)23(26)19-8-11-22(21(13-19)24(27)28)29-20-9-6-17(7-10-20)16(3)25/h4-13H,1-3H3
InChIKeySRMFHDVVABUSKA-UHFFFAOYSA-N
MW389.41 g/mol
LogP5.44
Rot. Bonds6

About 1-[4-[4-(3,4-dimethylbenzoyl)-2-nitrophenoxy]phenyl]ethanone

1-[4-[4-(3,4-dimethylbenzoyl)-2-nitrophenoxy]phenyl]ethanone (PubChem CID 1126001) has the molecular formula C23H19NO5 and a molecular weight of 389.41 g/mol. Its IUPAC name is 1-[4-[4-(3,4-dimethylbenzoyl)-2-nitrophenoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(3,4-dimethylbenzoyl)-2-nitrophenoxy]phenyl]ethanone
PubChem CID1126001
Molecular FormulaC23H19NO5
Molecular Weight389.41 g/mol
Exact Mass389.13
IUPAC Name1-[4-[4-(3,4-dimethylbenzoyl)-2-nitrophenoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(Oc2ccc(C(=O)c3ccc(C)c(C)c3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H19NO5/c1-14-4-5-18(12-15(14)2)23(26)19-8-11-22(21(13-19)24(27)28)29-20-9-6-17(7-10-20)16(3)25/h4-13H,1-3H3
InChIKeySRMFHDVVABUSKA-UHFFFAOYSA-N
XLogP5.44
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.41
LogP ≤ 55.44
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 1-[4-[4-(3,4-dimethylbenzoyl)-2-nitrophenoxy]phenyl]ethanone?
The IUPAC name of 1-[4-[4-(3,4-dimethylbenzoyl)-2-nitrophenoxy]phenyl]ethanone (CID 1126001) is 1-[4-[4-(3,4-dimethylbenzoyl)-2-nitrophenoxy]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-(3,4-dimethylbenzoyl)-2-nitrophenoxy]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-(3,4-dimethylbenzoyl)-2-nitrophenoxy]phenyl]ethanone is CC(=O)c1ccc(Oc2ccc(C(=O)c3ccc(C)c(C)c3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 1-[4-[4-(3,4-dimethylbenzoyl)-2-nitrophenoxy]phenyl]ethanone?
The InChIKey is SRMFHDVVABUSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO5/c1-14-4-5-18(12-15(14)2)23(26)19-8-11-22(21(13-19)24(27)28)29-20-9-6-17(7-10-20)16(3)25/h4-13H,1-3H3.
What are the key properties of 1-[4-[4-(3,4-dimethylbenzoyl)-2-nitrophenoxy]phenyl]ethanone?
1-[4-[4-(3,4-dimethylbenzoyl)-2-nitrophenoxy]phenyl]ethanone has a molecular weight of 389.41 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3,4-dimethylbenzoyl)-2-nitrophenoxy]phenyl]ethanone is sourced from PubChem (CID 1126001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).