ethyl 4-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]-2,4-dioxobutanoate

C32H27NO9 — CID 66758581

IUPACethyl 4-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]-2,4-dioxobutanoate
SMILESCCOC(=O)C(=O)CC(=O)c1c(OCc2ccccc2)cc(OCc2ccccc2)cc1Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C32H27NO9/c1-2-39-32(36)28(35)19-27(34)31-29(41-21-23-11-7-4-8-12-23)17-26(40-20-22-9-5-3-6-10-22)18-30(31)42-25-15-13-24(14-16-25)33(37)38/h3-18H,2,19-21H2,1H3
InChIKeyIZKARSGYEOJTFT-UHFFFAOYSA-N
MW569.57 g/mol
LogP6.25
Rot. Bonds14

About ethyl 4-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]-2,4-dioxobutanoate

ethyl 4-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]-2,4-dioxobutanoate (PubChem CID 66758581) has the molecular formula C32H27NO9 and a molecular weight of 569.57 g/mol. Its IUPAC name is ethyl 4-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]-2,4-dioxobutanoate.

Molecular Properties

Compound Nameethyl 4-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]-2,4-dioxobutanoate
PubChem CID66758581
Molecular FormulaC32H27NO9
Molecular Weight569.57 g/mol
Exact Mass569.17
IUPAC Nameethyl 4-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]-2,4-dioxobutanoate
SMILESCCOC(=O)C(=O)CC(=O)c1c(OCc2ccccc2)cc(OCc2ccccc2)cc1Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C32H27NO9/c1-2-39-32(36)28(35)19-27(34)31-29(41-21-23-11-7-4-8-12-23)17-26(40-20-22-9-5-3-6-10-22)18-30(31)42-25-15-13-24(14-16-25)33(37)38/h3-18H,2,19-21H2,1H3
InChIKeyIZKARSGYEOJTFT-UHFFFAOYSA-N
XLogP6.25
TPSA131.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.57
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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

4-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]-2,4-dioxobutanoic acid
CID 141280953
ethyl 5-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxylate
CID 66759309
1-O-ethyl 2-O-(2-nitro-5-phenylmethoxyphenyl) oxalate
CID 11725097
N-ethyl-5-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxamide
CID 66759174
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
4-nitro-1-phenoxy-2-phenylmethoxybenzene
CID 139434061
5-[2-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]ethyl]-1,2-oxazole-3-carboxamide
CID 91228667
ethyl 4-(5-fluoro-2-phenylmethoxyphenyl)-2,4-dioxobutanoate
CID 164853346
ethyl 2-[3,5-bis(phenylmethoxy)-2-propanoylphenyl]acetate
CID 141184311
1-(4-nitrophenyl)-3-(4-phenylmethoxyphenyl)urea
CID 2956271
2-(4-nitrophenoxy)-N-phenylmethoxyacetamide
CID 41248168
1-benzyl-4-[(4-nitrophenyl)methoxy]benzene
CID 894511

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]-2,4-dioxobutanoate?
The IUPAC name of ethyl 4-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]-2,4-dioxobutanoate (CID 66758581) is ethyl 4-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]-2,4-dioxobutanoate.
What is the SMILES notation for ethyl 4-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]-2,4-dioxobutanoate?
The canonical SMILES for ethyl 4-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]-2,4-dioxobutanoate is CCOC(=O)C(=O)CC(=O)c1c(OCc2ccccc2)cc(OCc2ccccc2)cc1Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 4-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]-2,4-dioxobutanoate?
The InChIKey is IZKARSGYEOJTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27NO9/c1-2-39-32(36)28(35)19-27(34)31-29(41-21-23-11-7-4-8-12-23)17-26(40-20-22-9-5-3-6-10-22)18-30(31)42-25-15-13-24(14-16-25)33(37)38/h3-18H,2,19-21H2,1H3.
What are the key properties of ethyl 4-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]-2,4-dioxobutanoate?
ethyl 4-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]-2,4-dioxobutanoate has a molecular weight of 569.57 g/mol, XLogP of 6.25, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]-2,4-dioxobutanoate is sourced from PubChem (CID 66758581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).