ethyl 3-(3-chlorophenyl)-4-nitrobutanoate;ethyl (E)-3-(3-chlorophenyl)prop-2-enoate

C23H25Cl2NO6 — CID 169425351

IUPACethyl 3-(3-chlorophenyl)-4-nitrobutanoate;ethyl (E)-3-(3-chlorophenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc(Cl)c1.CCOC(=O)CC(C[N+](=O)[O-])c1cccc(Cl)c1
InChIInChI=1S/C12H14ClNO4.C11H11ClO2/c1-2-18-12(15)7-10(8-14(16)17)9-4-3-5-11(13)6-9;1-2-14-11(13)7-6-9-4-3-5-10(12)8-9/h3-6,10H,2,7-8H2,1H3;3-8H,2H2,1H3/b;7-6+
InChIKeyGFFOIYLOBYIUGR-UETGHTDLSA-N
MW482.36 g/mol
LogP5.57
Rot. Bonds9

About ethyl 3-(3-chlorophenyl)-4-nitrobutanoate;ethyl (E)-3-(3-chlorophenyl)prop-2-enoate

ethyl 3-(3-chlorophenyl)-4-nitrobutanoate;ethyl (E)-3-(3-chlorophenyl)prop-2-enoate (PubChem CID 169425351) has the molecular formula C23H25Cl2NO6 and a molecular weight of 482.36 g/mol. Its IUPAC name is ethyl 3-(3-chlorophenyl)-4-nitrobutanoate;ethyl (E)-3-(3-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(3-chlorophenyl)-4-nitrobutanoate;ethyl (E)-3-(3-chlorophenyl)prop-2-enoate
PubChem CID169425351
Molecular FormulaC23H25Cl2NO6
Molecular Weight482.36 g/mol
Exact Mass481.11
IUPAC Nameethyl 3-(3-chlorophenyl)-4-nitrobutanoate;ethyl (E)-3-(3-chlorophenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc(Cl)c1.CCOC(=O)CC(C[N+](=O)[O-])c1cccc(Cl)c1
InChIInChI=1S/C12H14ClNO4.C11H11ClO2/c1-2-18-12(15)7-10(8-14(16)17)9-4-3-5-11(13)6-9;1-2-14-11(13)7-6-9-4-3-5-10(12)8-9/h3-6,10H,2,7-8H2,1H3;3-8H,2H2,1H3/b;7-6+
InChIKeyGFFOIYLOBYIUGR-UETGHTDLSA-N
XLogP5.57
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.36
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-[3-(difluoromethyl)phenyl]prop-2-enoate
CID 58767963
ethyl (3S)-3-amino-3-(3-chlorophenyl)propanoate
CID 7047015
ethyl (Z)-3-(3-bromophenyl)prop-2-enoate
CID 124561754
[2-(dimethylamino)-2-oxoethyl] 3-(3-chlorophenyl)prop-2-enoate
CID 5137847
ethyl (3R)-3-(4-fluorophenyl)-4-nitrobutanoate
CID 124563659
ethyl (3S)-3-(4-fluorophenyl)-4-nitrobutanoate
CID 124563660
ethyl 4-(3-chlorophenyl)but-3-enoate
CID 170795542
ethyl (E)-3-(3-formylphenyl)prop-2-enoate
CID 11310219
ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
CID 163289975
ethyl 3-[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate;hydrochloride
CID 67781787
ethyl 3-[7-[[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate
CID 54414859
3-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 10489084

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-chlorophenyl)-4-nitrobutanoate;ethyl (E)-3-(3-chlorophenyl)prop-2-enoate?
The IUPAC name of ethyl 3-(3-chlorophenyl)-4-nitrobutanoate;ethyl (E)-3-(3-chlorophenyl)prop-2-enoate (CID 169425351) is ethyl 3-(3-chlorophenyl)-4-nitrobutanoate;ethyl (E)-3-(3-chlorophenyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(3-chlorophenyl)-4-nitrobutanoate;ethyl (E)-3-(3-chlorophenyl)prop-2-enoate?
The canonical SMILES for ethyl 3-(3-chlorophenyl)-4-nitrobutanoate;ethyl (E)-3-(3-chlorophenyl)prop-2-enoate is CCOC(=O)/C=C/c1cccc(Cl)c1.CCOC(=O)CC(C[N+](=O)[O-])c1cccc(Cl)c1.
What is the InChIKey of ethyl 3-(3-chlorophenyl)-4-nitrobutanoate;ethyl (E)-3-(3-chlorophenyl)prop-2-enoate?
The InChIKey is GFFOIYLOBYIUGR-UETGHTDLSA-N. The full InChI is InChI=1S/C12H14ClNO4.C11H11ClO2/c1-2-18-12(15)7-10(8-14(16)17)9-4-3-5-11(13)6-9;1-2-14-11(13)7-6-9-4-3-5-10(12)8-9/h3-6,10H,2,7-8H2,1H3;3-8H,2H2,1H3/b;7-6+.
What are the key properties of ethyl 3-(3-chlorophenyl)-4-nitrobutanoate;ethyl (E)-3-(3-chlorophenyl)prop-2-enoate?
ethyl 3-(3-chlorophenyl)-4-nitrobutanoate;ethyl (E)-3-(3-chlorophenyl)prop-2-enoate has a molecular weight of 482.36 g/mol, XLogP of 5.57, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-chlorophenyl)-4-nitrobutanoate;ethyl (E)-3-(3-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 169425351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).