3-(2-nitro-5-phenylmethoxyphenyl)-2-oxopropanoic acid;(Z)-2-oxonon-5-enoic acid

C25H27NO9 — CID 70298417

IUPAC3-(2-nitro-5-phenylmethoxyphenyl)-2-oxopropanoic acid;(Z)-2-oxonon-5-enoic acid
SMILESCCC/C=C\CCC(=O)C(=O)O.O=C(O)C(=O)Cc1cc(OCc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H13NO6.C9H14O3/c18-15(16(19)20)9-12-8-13(6-7-14(12)17(21)22)23-10-11-4-2-1-3-5-11;1-2-3-4-5-6-7-8(10)9(11)12/h1-8H,9-10H2,(H,19,20);4-5H,2-3,6-7H2,1H3,(H,11,12)/b;5-4-
InChIKeyDHLSLRQFOCAFSE-GUHKXDMSSA-N
MW485.49 g/mol
LogP4.15
Rot. Bonds13

About 3-(2-nitro-5-phenylmethoxyphenyl)-2-oxopropanoic acid;(Z)-2-oxonon-5-enoic acid

3-(2-nitro-5-phenylmethoxyphenyl)-2-oxopropanoic acid;(Z)-2-oxonon-5-enoic acid (PubChem CID 70298417) has the molecular formula C25H27NO9 and a molecular weight of 485.49 g/mol. Its IUPAC name is 3-(2-nitro-5-phenylmethoxyphenyl)-2-oxopropanoic acid;(Z)-2-oxonon-5-enoic acid.

Molecular Properties

Compound Name3-(2-nitro-5-phenylmethoxyphenyl)-2-oxopropanoic acid;(Z)-2-oxonon-5-enoic acid
PubChem CID70298417
Molecular FormulaC25H27NO9
Molecular Weight485.49 g/mol
Exact Mass485.17
IUPAC Name3-(2-nitro-5-phenylmethoxyphenyl)-2-oxopropanoic acid;(Z)-2-oxonon-5-enoic acid
SMILESCCC/C=C\CCC(=O)C(=O)O.O=C(O)C(=O)Cc1cc(OCc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H13NO6.C9H14O3/c18-15(16(19)20)9-12-8-13(6-7-14(12)17(21)22)23-10-11-4-2-1-3-5-11;1-2-3-4-5-6-7-8(10)9(11)12/h1-8H,9-10H2,(H,19,20);4-5H,2-3,6-7H2,1H3,(H,11,12)/b;5-4-
InChIKeyDHLSLRQFOCAFSE-GUHKXDMSSA-N
XLogP4.15
TPSA161.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.49
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

2-(2-nitro-5-phenylmethoxyphenyl)acetyl chloride
CID 87823610
propan-2-yl 2-(2-nitro-5-phenylmethoxyphenyl)acetate
CID 19603840
2-(chloromethyl)-1-nitro-4-phenylmethoxybenzene
CID 11832719
1-O-ethyl 2-O-(2-nitro-5-phenylmethoxyphenyl) oxalate
CID 11725097
(E)-1-(2-nitro-5-phenylmethoxyphenyl)but-2-en-1-one
CID 21353731
2-nitro-4-phenylmethoxybenzoic acid
CID 23545885
3-(2-nitro-5-phenylmethoxyphenyl)sulfanylpropanoic acid
CID 123906033
[5-[[3-ethoxy-4-[(2-nitro-5-phenylmethoxyphenyl)methoxy]phenyl]methoxy]-2-nitrophenyl]methanol
CID 11376403
benzyl 2-nitro-4-phenylmethoxybenzoate;ethane
CID 91011347
2-(2-acetyl-3-nitro-5-phenylmethoxyphenyl)acetic acid
CID 91863265
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-nitro-5-phenylmethoxyphenyl)propanoic acid
CID 10251323
1-nitro-2-[(E)-2-nitro(213C)ethenyl]-4-phenylmethoxybenzene
CID 169444921

Frequently Asked Questions

What is the IUPAC name of 3-(2-nitro-5-phenylmethoxyphenyl)-2-oxopropanoic acid;(Z)-2-oxonon-5-enoic acid?
The IUPAC name of 3-(2-nitro-5-phenylmethoxyphenyl)-2-oxopropanoic acid;(Z)-2-oxonon-5-enoic acid (CID 70298417) is 3-(2-nitro-5-phenylmethoxyphenyl)-2-oxopropanoic acid;(Z)-2-oxonon-5-enoic acid.
What is the SMILES notation for 3-(2-nitro-5-phenylmethoxyphenyl)-2-oxopropanoic acid;(Z)-2-oxonon-5-enoic acid?
The canonical SMILES for 3-(2-nitro-5-phenylmethoxyphenyl)-2-oxopropanoic acid;(Z)-2-oxonon-5-enoic acid is CCC/C=C\CCC(=O)C(=O)O.O=C(O)C(=O)Cc1cc(OCc2ccccc2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(2-nitro-5-phenylmethoxyphenyl)-2-oxopropanoic acid;(Z)-2-oxonon-5-enoic acid?
The InChIKey is DHLSLRQFOCAFSE-GUHKXDMSSA-N. The full InChI is InChI=1S/C16H13NO6.C9H14O3/c18-15(16(19)20)9-12-8-13(6-7-14(12)17(21)22)23-10-11-4-2-1-3-5-11;1-2-3-4-5-6-7-8(10)9(11)12/h1-8H,9-10H2,(H,19,20);4-5H,2-3,6-7H2,1H3,(H,11,12)/b;5-4-.
What are the key properties of 3-(2-nitro-5-phenylmethoxyphenyl)-2-oxopropanoic acid;(Z)-2-oxonon-5-enoic acid?
3-(2-nitro-5-phenylmethoxyphenyl)-2-oxopropanoic acid;(Z)-2-oxonon-5-enoic acid has a molecular weight of 485.49 g/mol, XLogP of 4.15, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitro-5-phenylmethoxyphenyl)-2-oxopropanoic acid;(Z)-2-oxonon-5-enoic acid is sourced from PubChem (CID 70298417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).