1,3-didiazopropan-2-one;3-[3-[(2,3,4,5-tetramethoxy-6-methylphenyl)methyl]phenyl]propanoic acid

C24H28N4O7 — CID 160981987

IUPAC1,3-didiazopropan-2-one;3-[3-[(2,3,4,5-tetramethoxy-6-methylphenyl)methyl]phenyl]propanoic acid
SMILESCOc1c(C)c(Cc2cccc(CCC(=O)O)c2)c(OC)c(OC)c1OC.[N-]=[N+]=CC(=O)C=[N+]=[N-]
InChIInChI=1S/C21H26O6.C3H2N4O/c1-13-16(12-15-8-6-7-14(11-15)9-10-17(22)23)19(25-3)21(27-5)20(26-4)18(13)24-2;4-6-1-3(8)2-7-5/h6-8,11H,9-10,12H2,1-5H3,(H,22,23);1-2H
InChIKeySZQDIKFKYIAHQZ-UHFFFAOYSA-N
MW484.51 g/mol
LogP2.79
Rot. Bonds11

About 1,3-didiazopropan-2-one;3-[3-[(2,3,4,5-tetramethoxy-6-methylphenyl)methyl]phenyl]propanoic acid

1,3-didiazopropan-2-one;3-[3-[(2,3,4,5-tetramethoxy-6-methylphenyl)methyl]phenyl]propanoic acid (PubChem CID 160981987) has the molecular formula C24H28N4O7 and a molecular weight of 484.51 g/mol. Its IUPAC name is 1,3-didiazopropan-2-one;3-[3-[(2,3,4,5-tetramethoxy-6-methylphenyl)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name1,3-didiazopropan-2-one;3-[3-[(2,3,4,5-tetramethoxy-6-methylphenyl)methyl]phenyl]propanoic acid
PubChem CID160981987
Molecular FormulaC24H28N4O7
Molecular Weight484.51 g/mol
Exact Mass484.20
IUPAC Name1,3-didiazopropan-2-one;3-[3-[(2,3,4,5-tetramethoxy-6-methylphenyl)methyl]phenyl]propanoic acid
SMILESCOc1c(C)c(Cc2cccc(CCC(=O)O)c2)c(OC)c(OC)c1OC.[N-]=[N+]=CC(=O)C=[N+]=[N-]
InChIInChI=1S/C21H26O6.C3H2N4O/c1-13-16(12-15-8-6-7-14(11-15)9-10-17(22)23)19(25-3)21(27-5)20(26-4)18(13)24-2;4-6-1-3(8)2-7-5/h6-8,11H,9-10,12H2,1-5H3,(H,22,23);1-2H
InChIKeySZQDIKFKYIAHQZ-UHFFFAOYSA-N
XLogP2.79
TPSA164.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1,3-didiazopropan-2-one;4-[(2,3,4,5-tetramethoxy-6-methylphenyl)methyl]benzoic acid
CID 161052848
3-[3-[[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]methyl]phenyl]propanoic acid
CID 177030639
3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propanoic acid
CID 22943714
4-(2,3,4,5-tetramethoxy-6-methylphenyl)butan-2-one
CID 88733446
3-[3-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]propanoic acid
CID 20993456
1-diazo-4-(4-methoxy-3-phenylmethoxyphenyl)butan-2-one
CID 71376113
3-[2-[(3-methoxyphenyl)methyl]-1H-imidazol-5-yl]propanoic acid
CID 95466644
1,2,3,4-tetramethoxy-5-[(4-methoxyphenyl)methyl]-6-methylbenzene
CID 142654799
3-[3-(2-carboxyethyl)-5-[(2-methoxyphenyl)methyl]phenyl]propanoic acid
CID 67636560
3-[3-[(2-chloro-3,4-dimethoxyphenyl)methylamino]phenyl]propanoic acid
CID 122044178
3-[3-(3-hydroxyprop-1-enyl)phenyl]propanoic acid
CID 169453778
3-[3-(3-oxobut-1-enyl)phenyl]propanoic acid
CID 175573887

Frequently Asked Questions

What is the IUPAC name of 1,3-didiazopropan-2-one;3-[3-[(2,3,4,5-tetramethoxy-6-methylphenyl)methyl]phenyl]propanoic acid?
The IUPAC name of 1,3-didiazopropan-2-one;3-[3-[(2,3,4,5-tetramethoxy-6-methylphenyl)methyl]phenyl]propanoic acid (CID 160981987) is 1,3-didiazopropan-2-one;3-[3-[(2,3,4,5-tetramethoxy-6-methylphenyl)methyl]phenyl]propanoic acid.
What is the SMILES notation for 1,3-didiazopropan-2-one;3-[3-[(2,3,4,5-tetramethoxy-6-methylphenyl)methyl]phenyl]propanoic acid?
The canonical SMILES for 1,3-didiazopropan-2-one;3-[3-[(2,3,4,5-tetramethoxy-6-methylphenyl)methyl]phenyl]propanoic acid is COc1c(C)c(Cc2cccc(CCC(=O)O)c2)c(OC)c(OC)c1OC.[N-]=[N+]=CC(=O)C=[N+]=[N-].
What is the InChIKey of 1,3-didiazopropan-2-one;3-[3-[(2,3,4,5-tetramethoxy-6-methylphenyl)methyl]phenyl]propanoic acid?
The InChIKey is SZQDIKFKYIAHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O6.C3H2N4O/c1-13-16(12-15-8-6-7-14(11-15)9-10-17(22)23)19(25-3)21(27-5)20(26-4)18(13)24-2;4-6-1-3(8)2-7-5/h6-8,11H,9-10,12H2,1-5H3,(H,22,23);1-2H.
What are the key properties of 1,3-didiazopropan-2-one;3-[3-[(2,3,4,5-tetramethoxy-6-methylphenyl)methyl]phenyl]propanoic acid?
1,3-didiazopropan-2-one;3-[3-[(2,3,4,5-tetramethoxy-6-methylphenyl)methyl]phenyl]propanoic acid has a molecular weight of 484.51 g/mol, XLogP of 2.79, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-didiazopropan-2-one;3-[3-[(2,3,4,5-tetramethoxy-6-methylphenyl)methyl]phenyl]propanoic acid is sourced from PubChem (CID 160981987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).