[4-[(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate

C22H18N2O7 — CID 5151855

IUPAC[4-[(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate
SMILESCOc1cc(C=NNC(=O)c2ccc3c(c2)OCCO3)ccc1OC(=O)c1ccco1
InChIInChI=1S/C22H18N2O7/c1-27-19-11-14(4-6-17(19)31-22(26)18-3-2-8-28-18)13-23-24-21(25)15-5-7-16-20(12-15)30-10-9-29-16/h2-8,11-13H,9-10H2,1H3,(H,24,25)
InChIKeyRTFJUWKEUJNGNB-UHFFFAOYSA-N
MW422.39 g/mol
LogP3.04
Rot. Bonds6

About [4-[(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate

[4-[(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate (PubChem CID 5151855) has the molecular formula C22H18N2O7 and a molecular weight of 422.39 g/mol. Its IUPAC name is [4-[(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[4-[(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate
PubChem CID5151855
Molecular FormulaC22H18N2O7
Molecular Weight422.39 g/mol
Exact Mass422.11
IUPAC Name[4-[(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate
SMILESCOc1cc(C=NNC(=O)c2ccc3c(c2)OCCO3)ccc1OC(=O)c1ccco1
InChIInChI=1S/C22H18N2O7/c1-27-19-11-14(4-6-17(19)31-22(26)18-3-2-8-28-18)13-23-24-21(25)15-5-7-16-20(12-15)30-10-9-29-16/h2-8,11-13H,9-10H2,1H3,(H,24,25)
InChIKeyRTFJUWKEUJNGNB-UHFFFAOYSA-N
XLogP3.04
TPSA108.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.39
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[[(4-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 1035543
[2-methoxy-4-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 5335047
[2-methoxy-4-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate
CID 6896381
[4-[(Z)-[(3-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate
CID 6244570
[4-[(E)-[(2,4-dimethylbenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 6901989
[4-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 126230370
[4-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 5458091
[4-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate
CID 6002211
N-[2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 6252469
N-(1,3-benzodioxol-5-ylmethylideneamino)-3,4-dimethoxybenzamide
CID 2063694
[2-methoxy-4-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 6910011
4-[(2Z)-2-[[4-(furan-2-carbonyloxy)-3-methoxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 9013237

Frequently Asked Questions

What is the IUPAC name of [4-[(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate?
The IUPAC name of [4-[(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate (CID 5151855) is [4-[(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate.
What is the SMILES notation for [4-[(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate?
The canonical SMILES for [4-[(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate is COc1cc(C=NNC(=O)c2ccc3c(c2)OCCO3)ccc1OC(=O)c1ccco1.
What is the InChIKey of [4-[(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate?
The InChIKey is RTFJUWKEUJNGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O7/c1-27-19-11-14(4-6-17(19)31-22(26)18-3-2-8-28-18)13-23-24-21(25)15-5-7-16-20(12-15)30-10-9-29-16/h2-8,11-13H,9-10H2,1H3,(H,24,25).
What are the key properties of [4-[(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate?
[4-[(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate has a molecular weight of 422.39 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate is sourced from PubChem (CID 5151855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).