ethane;ethyl 5-(4-chlorophenyl)-3-naphthalen-2-yl-2-nitro-5-oxopentanoate

C27H32ClNO5 — CID 145261044

IUPACethane;ethyl 5-(4-chlorophenyl)-3-naphthalen-2-yl-2-nitro-5-oxopentanoate
SMILESCC.CC.CCOC(=O)C(C(CC(=O)c1ccc(Cl)cc1)c1ccc2ccccc2c1)[N+](=O)[O-]
InChIInChI=1S/C23H20ClNO5.2C2H6/c1-2-30-23(27)22(25(28)29)20(14-21(26)16-9-11-19(24)12-10-16)18-8-7-15-5-3-4-6-17(15)13-18;2*1-2/h3-13,20,22H,2,14H2,1H3;2*1-2H3
InChIKeyIQQKYUFDDIYOQM-UHFFFAOYSA-N
MW486.01 g/mol
LogP7.11
Rot. Bonds8

About ethane;ethyl 5-(4-chlorophenyl)-3-naphthalen-2-yl-2-nitro-5-oxopentanoate

ethane;ethyl 5-(4-chlorophenyl)-3-naphthalen-2-yl-2-nitro-5-oxopentanoate (PubChem CID 145261044) has the molecular formula C27H32ClNO5 and a molecular weight of 486.01 g/mol. Its IUPAC name is ethane;ethyl 5-(4-chlorophenyl)-3-naphthalen-2-yl-2-nitro-5-oxopentanoate.

Molecular Properties

Compound Nameethane;ethyl 5-(4-chlorophenyl)-3-naphthalen-2-yl-2-nitro-5-oxopentanoate
PubChem CID145261044
Molecular FormulaC27H32ClNO5
Molecular Weight486.01 g/mol
Exact Mass485.20
IUPAC Nameethane;ethyl 5-(4-chlorophenyl)-3-naphthalen-2-yl-2-nitro-5-oxopentanoate
SMILESCC.CC.CCOC(=O)C(C(CC(=O)c1ccc(Cl)cc1)c1ccc2ccccc2c1)[N+](=O)[O-]
InChIInChI=1S/C23H20ClNO5.2C2H6/c1-2-30-23(27)22(25(28)29)20(14-21(26)16-9-11-19(24)12-10-16)18-8-7-15-5-3-4-6-17(15)13-18;2*1-2/h3-13,20,22H,2,14H2,1H3;2*1-2H3
InChIKeyIQQKYUFDDIYOQM-UHFFFAOYSA-N
XLogP7.11
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.01
LogP ≤ 57.11
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

ethyl (2R,3R)-3-(4-fluorophenyl)-2-nitro-5-(4-nitrophenyl)-5-oxopentanoate
CID 124826684
diethyl 2-[(1S)-1-naphthalen-2-yl-2-nitroethyl]propanedioate
CID 101443052
diethyl 2,3-dinaphthalen-2-ylbutanedioate
CID 611707
1-O-ethyl 6-O-propan-2-yl (3R)-2-nitro-5-oxo-3-phenylhexanedioate
CID 102228882
ethyl 3-(4-chlorophenyl)-5-oxo-5-phenylpentanoate
CID 11695630
diethyl 2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedioate
CID 97304069
ethyl (3S)-3-hydroxy-3-naphthalen-2-ylpropanoate
CID 13023961
ethyl (3R)-3-amino-2-fluoro-3-naphthalen-2-ylpropanoate
CID 171240068
methyl (2R)-2-naphthalen-2-yl-4-oxo-4-phenylbutanoate
CID 177394965
methyl 2-naphthalen-2-yl-4-oxo-4-phenylbutanoate
CID 102072351
ethyl (2S)-2-fluoro-5-naphthalen-2-yl-4-(4-nitrophenyl)-5-oxopentanoate
CID 175896778
ethyl (2R)-4-(4-methoxyphenyl)-2-(nitromethyl)-4-oxobutanoate
CID 101487573

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 5-(4-chlorophenyl)-3-naphthalen-2-yl-2-nitro-5-oxopentanoate?
The IUPAC name of ethane;ethyl 5-(4-chlorophenyl)-3-naphthalen-2-yl-2-nitro-5-oxopentanoate (CID 145261044) is ethane;ethyl 5-(4-chlorophenyl)-3-naphthalen-2-yl-2-nitro-5-oxopentanoate.
What is the SMILES notation for ethane;ethyl 5-(4-chlorophenyl)-3-naphthalen-2-yl-2-nitro-5-oxopentanoate?
The canonical SMILES for ethane;ethyl 5-(4-chlorophenyl)-3-naphthalen-2-yl-2-nitro-5-oxopentanoate is CC.CC.CCOC(=O)C(C(CC(=O)c1ccc(Cl)cc1)c1ccc2ccccc2c1)[N+](=O)[O-].
What is the InChIKey of ethane;ethyl 5-(4-chlorophenyl)-3-naphthalen-2-yl-2-nitro-5-oxopentanoate?
The InChIKey is IQQKYUFDDIYOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClNO5.2C2H6/c1-2-30-23(27)22(25(28)29)20(14-21(26)16-9-11-19(24)12-10-16)18-8-7-15-5-3-4-6-17(15)13-18;2*1-2/h3-13,20,22H,2,14H2,1H3;2*1-2H3.
What are the key properties of ethane;ethyl 5-(4-chlorophenyl)-3-naphthalen-2-yl-2-nitro-5-oxopentanoate?
ethane;ethyl 5-(4-chlorophenyl)-3-naphthalen-2-yl-2-nitro-5-oxopentanoate has a molecular weight of 486.01 g/mol, XLogP of 7.11, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 5-(4-chlorophenyl)-3-naphthalen-2-yl-2-nitro-5-oxopentanoate is sourced from PubChem (CID 145261044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).