2-[(5-hydroxy-3-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]propanedioic acid

C18H15NO9 — CID 134867651

IUPAC2-[(5-hydroxy-3-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]propanedioic acid
SMILESCOc1c(OCc2ccccc2)c(O)cc(C=C(C(=O)O)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C18H15NO9/c1-27-16-14(19(25)26)11(7-12(17(21)22)18(23)24)8-13(20)15(16)28-9-10-5-3-2-4-6-10/h2-8,20H,9H2,1H3,(H,21,22)(H,23,24)
InChIKeyFBBYJMLOKNGSHT-UHFFFAOYSA-N
MW389.32 g/mol
LogP2.44
Rot. Bonds8

About 2-[(5-hydroxy-3-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]propanedioic acid

2-[(5-hydroxy-3-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]propanedioic acid (PubChem CID 134867651) has the molecular formula C18H15NO9 and a molecular weight of 389.32 g/mol. Its IUPAC name is 2-[(5-hydroxy-3-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]propanedioic acid.

Molecular Properties

Compound Name2-[(5-hydroxy-3-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]propanedioic acid
PubChem CID134867651
Molecular FormulaC18H15NO9
Molecular Weight389.32 g/mol
Exact Mass389.07
IUPAC Name2-[(5-hydroxy-3-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]propanedioic acid
SMILESCOc1c(OCc2ccccc2)c(O)cc(C=C(C(=O)O)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C18H15NO9/c1-27-16-14(19(25)26)11(7-12(17(21)22)18(23)24)8-13(20)15(16)28-9-10-5-3-2-4-6-10/h2-8,20H,9H2,1H3,(H,21,22)(H,23,24)
InChIKeyFBBYJMLOKNGSHT-UHFFFAOYSA-N
XLogP2.44
TPSA156.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.32
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(5-hydroxy-3-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]propanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-difluoro-5-nitro-2,4,6-tris(phenylmethoxy)benzene
CID 10743231
5-chloro-3-nitro-2-phenylmethoxyphenol;ethane
CID 143239378
3-methoxy-2-nitro-6-phenylmethoxybenzoyl chloride
CID 71322915
3-hydroxy-4-methoxy-5-phenylmethoxybenzaldehyde
CID 45257691
4-bromo-2-nitro-3-phenylmethoxybenzoic acid
CID 163304371
N-[(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylidene]hydroxylamine
CID 142496937
1-(3,3-dinitroprop-1-enyl)-3-methoxy-2-phenylmethoxybenzene
CID 173351121
3,5-dihydroxy-2-phenylmethoxybenzoic acid
CID 118873136
N-[(3-methoxy-2-nitro-4-phenylmethoxyphenyl)methyl]methanimine
CID 129194478
1-(4-hydroxy-3-methoxy-2-nitrophenyl)-4-phenylbutan-1-one
CID 11623825
dimethyl 2-[(3-hydroxy-2-nitrophenyl)methylidene]propanedioate
CID 126622202
1-[4-hydroxy-2-methoxy-6-methyl-5-nitro-3-(3-phenylpropoxy)phenyl]ethanone
CID 58335338

Frequently Asked Questions

What is the IUPAC name of 2-[(5-hydroxy-3-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]propanedioic acid?
The IUPAC name of 2-[(5-hydroxy-3-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]propanedioic acid (CID 134867651) is 2-[(5-hydroxy-3-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]propanedioic acid.
What is the SMILES notation for 2-[(5-hydroxy-3-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]propanedioic acid?
The canonical SMILES for 2-[(5-hydroxy-3-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]propanedioic acid is COc1c(OCc2ccccc2)c(O)cc(C=C(C(=O)O)C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 2-[(5-hydroxy-3-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]propanedioic acid?
The InChIKey is FBBYJMLOKNGSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO9/c1-27-16-14(19(25)26)11(7-12(17(21)22)18(23)24)8-13(20)15(16)28-9-10-5-3-2-4-6-10/h2-8,20H,9H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 2-[(5-hydroxy-3-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]propanedioic acid?
2-[(5-hydroxy-3-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]propanedioic acid has a molecular weight of 389.32 g/mol, XLogP of 2.44, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-hydroxy-3-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]propanedioic acid is sourced from PubChem (CID 134867651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).