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

C22H24N4O7 — CID 161052848

IUPAC1,3-didiazopropan-2-one;4-[(2,3,4,5-tetramethoxy-6-methylphenyl)methyl]benzoic acid
SMILESCOc1c(C)c(Cc2ccc(C(=O)O)cc2)c(OC)c(OC)c1OC.[N-]=[N+]=CC(=O)C=[N+]=[N-]
InChIInChI=1S/C19H22O6.C3H2N4O/c1-11-14(10-12-6-8-13(9-7-12)19(20)21)16(23-3)18(25-5)17(24-4)15(11)22-2;4-6-1-3(8)2-7-5/h6-9H,10H2,1-5H3,(H,20,21);1-2H
InChIKeyUCJCOIMKQQKIPS-UHFFFAOYSA-N
MW456.46 g/mol
LogP2.48
Rot. Bonds9

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

1,3-didiazopropan-2-one;4-[(2,3,4,5-tetramethoxy-6-methylphenyl)methyl]benzoic acid (PubChem CID 161052848) has the molecular formula C22H24N4O7 and a molecular weight of 456.46 g/mol. Its IUPAC name is 1,3-didiazopropan-2-one;4-[(2,3,4,5-tetramethoxy-6-methylphenyl)methyl]benzoic acid.

Molecular Properties

Compound Name1,3-didiazopropan-2-one;4-[(2,3,4,5-tetramethoxy-6-methylphenyl)methyl]benzoic acid
PubChem CID161052848
Molecular FormulaC22H24N4O7
Molecular Weight456.46 g/mol
Exact Mass456.16
IUPAC Name1,3-didiazopropan-2-one;4-[(2,3,4,5-tetramethoxy-6-methylphenyl)methyl]benzoic acid
SMILESCOc1c(C)c(Cc2ccc(C(=O)O)cc2)c(OC)c(OC)c1OC.[N-]=[N+]=CC(=O)C=[N+]=[N-]
InChIInChI=1S/C19H22O6.C3H2N4O/c1-11-14(10-12-6-8-13(9-7-12)19(20)21)16(23-3)18(25-5)17(24-4)15(11)22-2;4-6-1-3(8)2-7-5/h6-9H,10H2,1-5H3,(H,20,21);1-2H
InChIKeyUCJCOIMKQQKIPS-UHFFFAOYSA-N
XLogP2.48
TPSA164.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 52.48
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

1,2,3,4-tetramethoxy-5-[(4-methoxyphenyl)methyl]-6-methylbenzene
CID 142654799
2-[4-[(2,3,4,5-tetramethoxy-6-methylphenyl)methyl]phenoxy]ethyl acetate
CID 142654793
(E)-3-[4-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]phenyl]prop-2-enoic acid
CID 10617123
2-(2-phenylethyl)-5-[(2,3,4,5-tetramethoxy-6-methylphenyl)methyl]benzaldehyde
CID 58716566
4-[4-(3,4,5-trimethoxyphenyl)phenyl]benzoic acid
CID 11439916
2-oxo-2-[4-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]phenyl]acetaldehyde
CID 54409567
terephthalic acid azide
CID 159297891
4-(2,3,4,5-tetramethoxy-6-methylphenyl)butan-2-one
CID 88733446
1-[4-(benzenesulfonyl)-3-methylbut-2-enyl]-2,3,4,5-tetramethoxy-6-methylbenzene
CID 53428027
4-methoxybenzoic acid;1-methoxy-4-methylbenzene
CID 18916324
4-[2-[3-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]ethyl]benzoic acid
CID 171715341
4-[(4-methoxyphenyl)methyl]-5-methylbenzene-1,3-dicarboxylic acid
CID 150160399

Frequently Asked Questions

What is the IUPAC name of 1,3-didiazopropan-2-one;4-[(2,3,4,5-tetramethoxy-6-methylphenyl)methyl]benzoic acid?
The IUPAC name of 1,3-didiazopropan-2-one;4-[(2,3,4,5-tetramethoxy-6-methylphenyl)methyl]benzoic acid (CID 161052848) is 1,3-didiazopropan-2-one;4-[(2,3,4,5-tetramethoxy-6-methylphenyl)methyl]benzoic acid.
What is the SMILES notation for 1,3-didiazopropan-2-one;4-[(2,3,4,5-tetramethoxy-6-methylphenyl)methyl]benzoic acid?
The canonical SMILES for 1,3-didiazopropan-2-one;4-[(2,3,4,5-tetramethoxy-6-methylphenyl)methyl]benzoic acid is COc1c(C)c(Cc2ccc(C(=O)O)cc2)c(OC)c(OC)c1OC.[N-]=[N+]=CC(=O)C=[N+]=[N-].
What is the InChIKey of 1,3-didiazopropan-2-one;4-[(2,3,4,5-tetramethoxy-6-methylphenyl)methyl]benzoic acid?
The InChIKey is UCJCOIMKQQKIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O6.C3H2N4O/c1-11-14(10-12-6-8-13(9-7-12)19(20)21)16(23-3)18(25-5)17(24-4)15(11)22-2;4-6-1-3(8)2-7-5/h6-9H,10H2,1-5H3,(H,20,21);1-2H.
What are the key properties of 1,3-didiazopropan-2-one;4-[(2,3,4,5-tetramethoxy-6-methylphenyl)methyl]benzoic acid?
1,3-didiazopropan-2-one;4-[(2,3,4,5-tetramethoxy-6-methylphenyl)methyl]benzoic acid has a molecular weight of 456.46 g/mol, XLogP of 2.48, 9 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;4-[(2,3,4,5-tetramethoxy-6-methylphenyl)methyl]benzoic acid is sourced from PubChem (CID 161052848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).