1-[4-[4-(4-methylbenzoyl)-2-nitrophenoxy]phenyl]propan-1-one

C23H19NO5 — CID 1125999

IUPAC1-[4-[4-(4-methylbenzoyl)-2-nitrophenoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(Oc2ccc(C(=O)c3ccc(C)cc3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H19NO5/c1-3-21(25)16-8-11-19(12-9-16)29-22-13-10-18(14-20(22)24(27)28)23(26)17-6-4-15(2)5-7-17/h4-14H,3H2,1-2H3
InChIKeySOLFDLCGOPQKFA-UHFFFAOYSA-N
MW389.41 g/mol
LogP5.52
Rot. Bonds7

About 1-[4-[4-(4-methylbenzoyl)-2-nitrophenoxy]phenyl]propan-1-one

1-[4-[4-(4-methylbenzoyl)-2-nitrophenoxy]phenyl]propan-1-one (PubChem CID 1125999) has the molecular formula C23H19NO5 and a molecular weight of 389.41 g/mol. Its IUPAC name is 1-[4-[4-(4-methylbenzoyl)-2-nitrophenoxy]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[4-(4-methylbenzoyl)-2-nitrophenoxy]phenyl]propan-1-one
PubChem CID1125999
Molecular FormulaC23H19NO5
Molecular Weight389.41 g/mol
Exact Mass389.13
IUPAC Name1-[4-[4-(4-methylbenzoyl)-2-nitrophenoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(Oc2ccc(C(=O)c3ccc(C)cc3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H19NO5/c1-3-21(25)16-8-11-19(12-9-16)29-22-13-10-18(14-20(22)24(27)28)23(26)17-6-4-15(2)5-7-17/h4-14H,3H2,1-2H3
InChIKeySOLFDLCGOPQKFA-UHFFFAOYSA-N
XLogP5.52
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.41
LogP ≤ 55.52
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-(4-methylbenzoyl)-2-nitrophenoxy]phenyl]propan-1-one?
The IUPAC name of 1-[4-[4-(4-methylbenzoyl)-2-nitrophenoxy]phenyl]propan-1-one (CID 1125999) is 1-[4-[4-(4-methylbenzoyl)-2-nitrophenoxy]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[4-(4-methylbenzoyl)-2-nitrophenoxy]phenyl]propan-1-one?
The canonical SMILES for 1-[4-[4-(4-methylbenzoyl)-2-nitrophenoxy]phenyl]propan-1-one is CCC(=O)c1ccc(Oc2ccc(C(=O)c3ccc(C)cc3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 1-[4-[4-(4-methylbenzoyl)-2-nitrophenoxy]phenyl]propan-1-one?
The InChIKey is SOLFDLCGOPQKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO5/c1-3-21(25)16-8-11-19(12-9-16)29-22-13-10-18(14-20(22)24(27)28)23(26)17-6-4-15(2)5-7-17/h4-14H,3H2,1-2H3.
What are the key properties of 1-[4-[4-(4-methylbenzoyl)-2-nitrophenoxy]phenyl]propan-1-one?
1-[4-[4-(4-methylbenzoyl)-2-nitrophenoxy]phenyl]propan-1-one has a molecular weight of 389.41 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-methylbenzoyl)-2-nitrophenoxy]phenyl]propan-1-one is sourced from PubChem (CID 1125999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).