4-[(2Z)-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylidene]hydrazinyl]benzoic acid

C18H18N2O4 — CID 75460452

IUPAC4-[(2Z)-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylidene]hydrazinyl]benzoic acid
SMILESC/C(=N/Nc1ccc(C(=O)O)cc1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H18N2O4/c1-12(19-20-15-6-3-13(4-7-15)18(21)22)14-5-8-16-17(11-14)24-10-2-9-23-16/h3-8,11,20H,2,9-10H2,1H3,(H,21,22)/b19-12-
InChIKeyLKXVKQYLLNOGDT-UNOMPAQXSA-N
MW326.35 g/mol
LogP3.38
Rot. Bonds4

About 4-[(2Z)-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylidene]hydrazinyl]benzoic acid

4-[(2Z)-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylidene]hydrazinyl]benzoic acid (PubChem CID 75460452) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is 4-[(2Z)-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name4-[(2Z)-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylidene]hydrazinyl]benzoic acid
PubChem CID75460452
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name4-[(2Z)-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylidene]hydrazinyl]benzoic acid
SMILESC/C(=N/Nc1ccc(C(=O)O)cc1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H18N2O4/c1-12(19-20-15-6-3-13(4-7-15)18(21)22)14-5-8-16-17(11-14)24-10-2-9-23-16/h3-8,11,20H,2,9-10H2,1H3,(H,21,22)/b19-12-
InChIKeyLKXVKQYLLNOGDT-UNOMPAQXSA-N
XLogP3.38
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(2Z)-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylidene]hydrazinyl]benzoic acid with MolForge

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Related Compounds

N-[(E)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]pyrimidin-2-amine
CID 95761894
N'-[(Z)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]oxamide
CID 9120866
4-[(2Z)-2-[1-(3-carbamoyl-4-hydroxyphenyl)ethylidene]hydrazinyl]benzoic acid
CID 135893773
4-[2-[1-(3-carbamoyl-4-hydroxyphenyl)ethylidene]hydrazinyl]benzoic acid
CID 3597216
4-[(2Z)-2-[1-(3-aminophenyl)ethylidene]hydrazinyl]benzoic acid
CID 9013147
5-[(2Z)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-2-chlorobenzoate
CID 7416404
4-[2-[1-(4-cyclohexylphenyl)ethylidene]hydrazinyl]benzoic acid
CID 3435837
N-[(Z)-1-phenylethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 5419353
4-[(2Z)-2-[1-[3-(trifluoromethyl)phenyl]ethylidene]hydrazinyl]benzoic acid
CID 6083934
N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-2-methylaniline
CID 9014748
2-[(Z)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]guanidine
CID 9057972
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-fluorobut-2-enoic acid
CID 79729459

Frequently Asked Questions

What is the IUPAC name of 4-[(2Z)-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylidene]hydrazinyl]benzoic acid?
The IUPAC name of 4-[(2Z)-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylidene]hydrazinyl]benzoic acid (CID 75460452) is 4-[(2Z)-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 4-[(2Z)-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 4-[(2Z)-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylidene]hydrazinyl]benzoic acid is C/C(=N/Nc1ccc(C(=O)O)cc1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 4-[(2Z)-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylidene]hydrazinyl]benzoic acid?
The InChIKey is LKXVKQYLLNOGDT-UNOMPAQXSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-12(19-20-15-6-3-13(4-7-15)18(21)22)14-5-8-16-17(11-14)24-10-2-9-23-16/h3-8,11,20H,2,9-10H2,1H3,(H,21,22)/b19-12-.
What are the key properties of 4-[(2Z)-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylidene]hydrazinyl]benzoic acid?
4-[(2Z)-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylidene]hydrazinyl]benzoic acid has a molecular weight of 326.35 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2Z)-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 75460452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).