ethyl 2-acetyl-3-(3-chlorophenyl)-5-hydroxy-5-methoxy-4-nitropent-4-enoate

C16H18ClNO7 — CID 152756126

IUPACethyl 2-acetyl-3-(3-chlorophenyl)-5-hydroxy-5-methoxy-4-nitropent-4-enoate
SMILESCCOC(=O)C(C(C)=O)C(C(=C(O)OC)[N+](=O)[O-])c1cccc(Cl)c1
InChIInChI=1S/C16H18ClNO7/c1-4-25-15(20)12(9(2)19)13(10-6-5-7-11(17)8-10)14(18(22)23)16(21)24-3/h5-8,12-13,21H,4H2,1-3H3
InChIKeyAEWDHSKDJNOOJO-UHFFFAOYSA-N
MW371.77 g/mol
LogP2.84
Rot. Bonds8

About ethyl 2-acetyl-3-(3-chlorophenyl)-5-hydroxy-5-methoxy-4-nitropent-4-enoate

ethyl 2-acetyl-3-(3-chlorophenyl)-5-hydroxy-5-methoxy-4-nitropent-4-enoate (PubChem CID 152756126) has the molecular formula C16H18ClNO7 and a molecular weight of 371.77 g/mol. Its IUPAC name is ethyl 2-acetyl-3-(3-chlorophenyl)-5-hydroxy-5-methoxy-4-nitropent-4-enoate.

Molecular Properties

Compound Nameethyl 2-acetyl-3-(3-chlorophenyl)-5-hydroxy-5-methoxy-4-nitropent-4-enoate
PubChem CID152756126
Molecular FormulaC16H18ClNO7
Molecular Weight371.77 g/mol
Exact Mass371.08
IUPAC Nameethyl 2-acetyl-3-(3-chlorophenyl)-5-hydroxy-5-methoxy-4-nitropent-4-enoate
SMILESCCOC(=O)C(C(C)=O)C(C(=C(O)OC)[N+](=O)[O-])c1cccc(Cl)c1
InChIInChI=1S/C16H18ClNO7/c1-4-25-15(20)12(9(2)19)13(10-6-5-7-11(17)8-10)14(18(22)23)16(21)24-3/h5-8,12-13,21H,4H2,1-3H3
InChIKeyAEWDHSKDJNOOJO-UHFFFAOYSA-N
XLogP2.84
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.77
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 2-acetyl-5-ethoxy-5-hydroxy-4-nitro-3-(1H-pyrrol-2-yl)pent-4-enoate
CID 152756132
diethyl 2-[(1R,2R)-1-(3-chlorophenyl)-2-cyano-2-(4-nitrophenyl)ethyl]propanedioate
CID 102136983
ethyl (2S)-2-(3-chlorophenyl)-2-cyanoacetate
CID 86312949
ethyl (2R)-2-(3-chlorophenyl)-2-cyanoacetate
CID 86309605
ethyl (3S)-3-amino-3-(3-chlorophenyl)-2-fluoropropanoate
CID 171246110
ethyl 2-[(3-chlorophenyl)-hydroxymethyl]-3-methylbutanoate
CID 62396786
1-(3-chlorophenyl)-1-ethoxypropan-2-one
CID 83225095
ethyl (3S)-3-amino-3-(3-chlorophenyl)-2-fluoropropanoate;hydrochloride
CID 171246111
ethyl (3S)-3-amino-3-(3-chlorophenyl)propanoate
CID 7047015
ethyl 2-[1-(3-chlorophenyl)ethyl-methylamino]propanoate
CID 62979536
diethyl 2-[(3-chlorophenyl)-(1H-indol-3-yl)methyl]propanedioate
CID 101463414
methyl 2-(3-chlorophenyl)-2-(2-nitrophenyl)acetate
CID 23397302

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-3-(3-chlorophenyl)-5-hydroxy-5-methoxy-4-nitropent-4-enoate?
The IUPAC name of ethyl 2-acetyl-3-(3-chlorophenyl)-5-hydroxy-5-methoxy-4-nitropent-4-enoate (CID 152756126) is ethyl 2-acetyl-3-(3-chlorophenyl)-5-hydroxy-5-methoxy-4-nitropent-4-enoate.
What is the SMILES notation for ethyl 2-acetyl-3-(3-chlorophenyl)-5-hydroxy-5-methoxy-4-nitropent-4-enoate?
The canonical SMILES for ethyl 2-acetyl-3-(3-chlorophenyl)-5-hydroxy-5-methoxy-4-nitropent-4-enoate is CCOC(=O)C(C(C)=O)C(C(=C(O)OC)[N+](=O)[O-])c1cccc(Cl)c1.
What is the InChIKey of ethyl 2-acetyl-3-(3-chlorophenyl)-5-hydroxy-5-methoxy-4-nitropent-4-enoate?
The InChIKey is AEWDHSKDJNOOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO7/c1-4-25-15(20)12(9(2)19)13(10-6-5-7-11(17)8-10)14(18(22)23)16(21)24-3/h5-8,12-13,21H,4H2,1-3H3.
What are the key properties of ethyl 2-acetyl-3-(3-chlorophenyl)-5-hydroxy-5-methoxy-4-nitropent-4-enoate?
ethyl 2-acetyl-3-(3-chlorophenyl)-5-hydroxy-5-methoxy-4-nitropent-4-enoate has a molecular weight of 371.77 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-3-(3-chlorophenyl)-5-hydroxy-5-methoxy-4-nitropent-4-enoate is sourced from PubChem (CID 152756126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).