ethyl (Z)-4-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-4-hydroxy-2-oxobut-3-enoate

C19H16ClNO7 — CID 46703963

IUPACethyl (Z)-4-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-4-hydroxy-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)/C=C(\O)c1ccc(OCc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H16ClNO7/c1-2-27-19(24)17(23)10-16(22)13-5-8-18(15(9-13)21(25)26)28-11-12-3-6-14(20)7-4-12/h3-10,22H,2,11H2,1H3/b16-10-
InChIKeyLVWOFRZKQTZLJA-YBEGLDIGSA-N
MW405.79 g/mol
LogP3.86
Rot. Bonds8

About ethyl (Z)-4-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-4-hydroxy-2-oxobut-3-enoate

ethyl (Z)-4-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-4-hydroxy-2-oxobut-3-enoate (PubChem CID 46703963) has the molecular formula C19H16ClNO7 and a molecular weight of 405.79 g/mol. Its IUPAC name is ethyl (Z)-4-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-4-hydroxy-2-oxobut-3-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-4-hydroxy-2-oxobut-3-enoate
PubChem CID46703963
Molecular FormulaC19H16ClNO7
Molecular Weight405.79 g/mol
Exact Mass405.06
IUPAC Nameethyl (Z)-4-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-4-hydroxy-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)/C=C(\O)c1ccc(OCc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H16ClNO7/c1-2-27-19(24)17(23)10-16(22)13-5-8-18(15(9-13)21(25)26)28-11-12-3-6-14(20)7-4-12/h3-10,22H,2,11H2,1H3/b16-10-
InChIKeyLVWOFRZKQTZLJA-YBEGLDIGSA-N
XLogP3.86
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.79
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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

1-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-2-methylpropan-1-one
CID 110311922
lithium;ethyl 4-(3-chloro-4-fluorophenyl)-4-hydroxy-2-oxobut-3-enoate;hydride
CID 173049773
ethyl 5-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-1,2-oxazole-3-carboxylate
CID 44546988
bis(3-nitro-4-phenylmethoxyphenyl)methanone
CID 21234669
4-(bromomethyl)-1-[(4-chlorophenyl)methoxy]-2-nitrobenzene
CID 43141653
4-[(4-methylphenyl)methoxy]-3-nitrobenzenecarbothioamide
CID 82152166
[2-(4-chlorophenyl)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9389605
4-[(4-fluorophenyl)methoxy]-3-nitrobenzoic acid
CID 18914208
1-[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]ethanone
CID 2737280
ethyl 4-[(3-nitro-4-phenylmethoxybenzoyl)amino]benzoate
CID 66788761
(4-nitrophenyl)methyl 4-ethoxy-3-nitrobenzoate
CID 9389583
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9388212

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-4-hydroxy-2-oxobut-3-enoate?
The IUPAC name of ethyl (Z)-4-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-4-hydroxy-2-oxobut-3-enoate (CID 46703963) is ethyl (Z)-4-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-4-hydroxy-2-oxobut-3-enoate.
What is the SMILES notation for ethyl (Z)-4-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-4-hydroxy-2-oxobut-3-enoate?
The canonical SMILES for ethyl (Z)-4-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-4-hydroxy-2-oxobut-3-enoate is CCOC(=O)C(=O)/C=C(\O)c1ccc(OCc2ccc(Cl)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl (Z)-4-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-4-hydroxy-2-oxobut-3-enoate?
The InChIKey is LVWOFRZKQTZLJA-YBEGLDIGSA-N. The full InChI is InChI=1S/C19H16ClNO7/c1-2-27-19(24)17(23)10-16(22)13-5-8-18(15(9-13)21(25)26)28-11-12-3-6-14(20)7-4-12/h3-10,22H,2,11H2,1H3/b16-10-.
What are the key properties of ethyl (Z)-4-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-4-hydroxy-2-oxobut-3-enoate?
ethyl (Z)-4-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-4-hydroxy-2-oxobut-3-enoate has a molecular weight of 405.79 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-4-hydroxy-2-oxobut-3-enoate is sourced from PubChem (CID 46703963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).