4-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]-2,4-dioxobutanoic acid

C30H23NO9 — CID 141280953

IUPAC4-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)c1c(OCc2ccccc2)cc(OCc2ccccc2)cc1Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C30H23NO9/c32-25(17-26(33)30(34)35)29-27(39-19-21-9-5-2-6-10-21)15-24(38-18-20-7-3-1-4-8-20)16-28(29)40-23-13-11-22(12-14-23)31(36)37/h1-16H,17-19H2,(H,34,35)
InChIKeyAXIRGCCCONOOEC-UHFFFAOYSA-N
MW541.51 g/mol
LogP5.77
Rot. Bonds13

About 4-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]-2,4-dioxobutanoic acid

4-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]-2,4-dioxobutanoic acid (PubChem CID 141280953) has the molecular formula C30H23NO9 and a molecular weight of 541.51 g/mol. Its IUPAC name is 4-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]-2,4-dioxobutanoic acid
PubChem CID141280953
Molecular FormulaC30H23NO9
Molecular Weight541.51 g/mol
Exact Mass541.14
IUPAC Name4-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)c1c(OCc2ccccc2)cc(OCc2ccccc2)cc1Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C30H23NO9/c32-25(17-26(33)30(34)35)29-27(39-19-21-9-5-2-6-10-21)15-24(38-18-20-7-3-1-4-8-20)16-28(29)40-23-13-11-22(12-14-23)31(36)37/h1-16H,17-19H2,(H,34,35)
InChIKeyAXIRGCCCONOOEC-UHFFFAOYSA-N
XLogP5.77
TPSA142.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.51
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

ethyl 4-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]-2,4-dioxobutanoate
CID 66758581
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
4-nitro-1-phenoxy-2-phenylmethoxybenzene
CID 139434061
N-ethyl-5-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxamide
CID 66759174
1-(4-nitrophenyl)-3-(4-phenylmethoxyphenyl)urea
CID 2956271
5-[2-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]ethyl]-1,2-oxazole-3-carboxamide
CID 91228667
ethyl 5-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxylate
CID 66759309
1-benzyl-4-[(4-nitrophenyl)methoxy]benzene
CID 894511
N-(4-nitrophenyl)-2-(4-phenylmethoxyphenoxy)acetamide
CID 3114321
N'-[2-(4-nitrophenoxy)acetyl]-2-phenylacetohydrazide
CID 922307
2-(4-nitrophenoxy)-N-phenylmethoxyacetamide
CID 41248168
4-nitro-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4933344

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]-2,4-dioxobutanoic acid (CID 141280953) is 4-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]-2,4-dioxobutanoic acid is O=C(O)C(=O)CC(=O)c1c(OCc2ccccc2)cc(OCc2ccccc2)cc1Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]-2,4-dioxobutanoic acid?
The InChIKey is AXIRGCCCONOOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23NO9/c32-25(17-26(33)30(34)35)29-27(39-19-21-9-5-2-6-10-21)15-24(38-18-20-7-3-1-4-8-20)16-28(29)40-23-13-11-22(12-14-23)31(36)37/h1-16H,17-19H2,(H,34,35).
What are the key properties of 4-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]-2,4-dioxobutanoic acid?
4-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]-2,4-dioxobutanoic acid has a molecular weight of 541.51 g/mol, XLogP of 5.77, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]-2,4-dioxobutanoic acid is sourced from PubChem (CID 141280953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).