ethyl 4-[4-(2-nitrophenyl)phenyl]-4-oxobutanoate

C18H17NO5 — CID 54507629

IUPACethyl 4-[4-(2-nitrophenyl)phenyl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1ccc(-c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H17NO5/c1-2-24-18(21)12-11-17(20)14-9-7-13(8-10-14)15-5-3-4-6-16(15)19(22)23/h3-10H,2,11-12H2,1H3
InChIKeyYGVRIPSRQBHSNZ-UHFFFAOYSA-N
MW327.34 g/mol
LogP3.79
Rot. Bonds7

About ethyl 4-[4-(2-nitrophenyl)phenyl]-4-oxobutanoate

ethyl 4-[4-(2-nitrophenyl)phenyl]-4-oxobutanoate (PubChem CID 54507629) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is ethyl 4-[4-(2-nitrophenyl)phenyl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-(2-nitrophenyl)phenyl]-4-oxobutanoate
PubChem CID54507629
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Nameethyl 4-[4-(2-nitrophenyl)phenyl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1ccc(-c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H17NO5/c1-2-24-18(21)12-11-17(20)14-9-7-13(8-10-14)15-5-3-4-6-16(15)19(22)23/h3-10H,2,11-12H2,1H3
InChIKeyYGVRIPSRQBHSNZ-UHFFFAOYSA-N
XLogP3.79
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.79
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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Related Compounds

[(Z)-[1-[4-(2-nitrophenyl)phenyl]-1-oxobutan-2-ylidene]amino] butanoate
CID 118054115
ethyl 5-oxo-5-(4-phenylphenyl)pentanoate
CID 15728866
propyl 4-[4-(2-fluorophenyl)phenyl]-4-oxobutanoate
CID 21437990
diethyl (2E)-2-[(2-nitrophenyl)hydrazinylidene]pentanedioate
CID 14964684
ethyl 2-(4-benzoyl-2-nitrophenyl)sulfanylacetate
CID 26471864
ethyl 3-[methyl-[(2-nitrophenyl)methyl]amino]propanoate
CID 61372410
4-(3-nitro-4-phenylphenyl)-4-oxobutanoic acid
CID 66597032
ethyl 3-(3-nitro-2-oxo-1-pyridinyl)propanoate
CID 62100471
2-methyl-2-[4-(2-nitrophenyl)phenyl]propanamide
CID 71188447
1-bromo-2-nitrobenzene;diethyl propanedioate
CID 174829030
ethyl (3S)-3-amino-3-(2-nitrophenyl)propanoate
CID 171217838
4-[4-(2-nitrophenyl)phenyl]but-3-yn-2-one
CID 71188462

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2-nitrophenyl)phenyl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-(2-nitrophenyl)phenyl]-4-oxobutanoate (CID 54507629) is ethyl 4-[4-(2-nitrophenyl)phenyl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-(2-nitrophenyl)phenyl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-(2-nitrophenyl)phenyl]-4-oxobutanoate is CCOC(=O)CCC(=O)c1ccc(-c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of ethyl 4-[4-(2-nitrophenyl)phenyl]-4-oxobutanoate?
The InChIKey is YGVRIPSRQBHSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5/c1-2-24-18(21)12-11-17(20)14-9-7-13(8-10-14)15-5-3-4-6-16(15)19(22)23/h3-10H,2,11-12H2,1H3.
What are the key properties of ethyl 4-[4-(2-nitrophenyl)phenyl]-4-oxobutanoate?
ethyl 4-[4-(2-nitrophenyl)phenyl]-4-oxobutanoate has a molecular weight of 327.34 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2-nitrophenyl)phenyl]-4-oxobutanoate is sourced from PubChem (CID 54507629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).