7-[(2E)-2-[(2,6-dimethoxyphenyl)methylidene]hydrazinyl]-7-oxoheptanoic acid

C16H22N2O5 — CID 23836163

IUPAC7-[(2E)-2-[(2,6-dimethoxyphenyl)methylidene]hydrazinyl]-7-oxoheptanoic acid
SMILESCOc1cccc(OC)c1/C=N/NC(=O)CCCCCC(=O)O
InChIInChI=1S/C16H22N2O5/c1-22-13-7-6-8-14(23-2)12(13)11-17-18-15(19)9-4-3-5-10-16(20)21/h6-8,11H,3-5,9-10H2,1-2H3,(H,18,19)(H,20,21)/b17-11+
InChIKeyPSSMUMZNDLDXTA-GZTJUZNOSA-N
MW322.36 g/mol
LogP2.19
Rot. Bonds10

About 7-[(2E)-2-[(2,6-dimethoxyphenyl)methylidene]hydrazinyl]-7-oxoheptanoic acid

7-[(2E)-2-[(2,6-dimethoxyphenyl)methylidene]hydrazinyl]-7-oxoheptanoic acid (PubChem CID 23836163) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is 7-[(2E)-2-[(2,6-dimethoxyphenyl)methylidene]hydrazinyl]-7-oxoheptanoic acid.

Molecular Properties

Compound Name7-[(2E)-2-[(2,6-dimethoxyphenyl)methylidene]hydrazinyl]-7-oxoheptanoic acid
PubChem CID23836163
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name7-[(2E)-2-[(2,6-dimethoxyphenyl)methylidene]hydrazinyl]-7-oxoheptanoic acid
SMILESCOc1cccc(OC)c1/C=N/NC(=O)CCCCCC(=O)O
InChIInChI=1S/C16H22N2O5/c1-22-13-7-6-8-14(23-2)12(13)11-17-18-15(19)9-4-3-5-10-16(20)21/h6-8,11H,3-5,9-10H2,1-2H3,(H,18,19)(H,20,21)/b17-11+
InChIKeyPSSMUMZNDLDXTA-GZTJUZNOSA-N
XLogP2.19
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-8-oxooctanoic acid
CID 135757722
N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]tetradecanamide
CID 51060988
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]nonanamide
CID 135533696
N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]decanamide
CID 4127873
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]hexanamide
CID 135458849
8-[(2E)-2-[(2-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-8-oxooctanoic acid
CID 135665742
N,N'-bis[(2,4,5-trimethoxyphenyl)methylideneamino]octanediamide
CID 3495405
N,N'-bis[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]heptanediamide
CID 6113773
methyl 8-[(2E)-2-benzylidenehydrazinyl]-8-oxooctanoate
CID 23864470
N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-N'-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]nonanediamide
CID 98542039
7-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-7-oxoheptanoic acid
CID 135777450
N-[(2,6-dichlorophenyl)methylideneamino]nonanamide
CID 3711942

Frequently Asked Questions

What is the IUPAC name of 7-[(2E)-2-[(2,6-dimethoxyphenyl)methylidene]hydrazinyl]-7-oxoheptanoic acid?
The IUPAC name of 7-[(2E)-2-[(2,6-dimethoxyphenyl)methylidene]hydrazinyl]-7-oxoheptanoic acid (CID 23836163) is 7-[(2E)-2-[(2,6-dimethoxyphenyl)methylidene]hydrazinyl]-7-oxoheptanoic acid.
What is the SMILES notation for 7-[(2E)-2-[(2,6-dimethoxyphenyl)methylidene]hydrazinyl]-7-oxoheptanoic acid?
The canonical SMILES for 7-[(2E)-2-[(2,6-dimethoxyphenyl)methylidene]hydrazinyl]-7-oxoheptanoic acid is COc1cccc(OC)c1/C=N/NC(=O)CCCCCC(=O)O.
What is the InChIKey of 7-[(2E)-2-[(2,6-dimethoxyphenyl)methylidene]hydrazinyl]-7-oxoheptanoic acid?
The InChIKey is PSSMUMZNDLDXTA-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-22-13-7-6-8-14(23-2)12(13)11-17-18-15(19)9-4-3-5-10-16(20)21/h6-8,11H,3-5,9-10H2,1-2H3,(H,18,19)(H,20,21)/b17-11+.
What are the key properties of 7-[(2E)-2-[(2,6-dimethoxyphenyl)methylidene]hydrazinyl]-7-oxoheptanoic acid?
7-[(2E)-2-[(2,6-dimethoxyphenyl)methylidene]hydrazinyl]-7-oxoheptanoic acid has a molecular weight of 322.36 g/mol, XLogP of 2.19, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2E)-2-[(2,6-dimethoxyphenyl)methylidene]hydrazinyl]-7-oxoheptanoic acid is sourced from PubChem (CID 23836163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).