4-[(E)-[[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropanoyl]hydrazinylidene]methyl]benzoic acid

C21H23N3O6 — CID 5336008

IUPAC4-[(E)-[[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropanoyl]hydrazinylidene]methyl]benzoic acid
SMILESCOc1ccc(CCNC(=O)CC(=O)N/N=C/c2ccc(C(=O)O)cc2)cc1OC
InChIInChI=1S/C21H23N3O6/c1-29-17-8-5-14(11-18(17)30-2)9-10-22-19(25)12-20(26)24-23-13-15-3-6-16(7-4-15)21(27)28/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,25)(H,24,26)(H,27,28)/b23-13+
InChIKeyOCSKTAFSKMUWOY-YDZHTSKRSA-N
MW413.43 g/mol
LogP1.60
Rot. Bonds10

About 4-[(E)-[[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropanoyl]hydrazinylidene]methyl]benzoic acid

4-[(E)-[[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropanoyl]hydrazinylidene]methyl]benzoic acid (PubChem CID 5336008) has the molecular formula C21H23N3O6 and a molecular weight of 413.43 g/mol. Its IUPAC name is 4-[(E)-[[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropanoyl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-[[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropanoyl]hydrazinylidene]methyl]benzoic acid
PubChem CID5336008
Molecular FormulaC21H23N3O6
Molecular Weight413.43 g/mol
Exact Mass413.16
IUPAC Name4-[(E)-[[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropanoyl]hydrazinylidene]methyl]benzoic acid
SMILESCOc1ccc(CCNC(=O)CC(=O)N/N=C/c2ccc(C(=O)O)cc2)cc1OC
InChIInChI=1S/C21H23N3O6/c1-29-17-8-5-14(11-18(17)30-2)9-10-22-19(25)12-20(26)24-23-13-15-3-6-16(7-4-15)21(27)28/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,25)(H,24,26)(H,27,28)/b23-13+
InChIKeyOCSKTAFSKMUWOY-YDZHTSKRSA-N
XLogP1.60
TPSA126.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropanoyl]hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 4-[(E)-[[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropanoyl]hydrazinylidene]methyl]benzoic acid (CID 5336008) is 4-[(E)-[[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropanoyl]hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(E)-[[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropanoyl]hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(E)-[[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropanoyl]hydrazinylidene]methyl]benzoic acid is COc1ccc(CCNC(=O)CC(=O)N/N=C/c2ccc(C(=O)O)cc2)cc1OC.
What is the InChIKey of 4-[(E)-[[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropanoyl]hydrazinylidene]methyl]benzoic acid?
The InChIKey is OCSKTAFSKMUWOY-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H23N3O6/c1-29-17-8-5-14(11-18(17)30-2)9-10-22-19(25)12-20(26)24-23-13-15-3-6-16(7-4-15)21(27)28/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,25)(H,24,26)(H,27,28)/b23-13+.
What are the key properties of 4-[(E)-[[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropanoyl]hydrazinylidene]methyl]benzoic acid?
4-[(E)-[[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropanoyl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 413.43 g/mol, XLogP of 1.60, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropanoyl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 5336008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).