methyl 4-[[2-methoxy-4-[(Z)-(1H-pyrrole-2-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoate

C22H21N3O5 — CID 9025984

IUPACmethyl 4-[[2-methoxy-4-[(Z)-(1H-pyrrole-2-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(/C=N\NC(=O)c3ccc[nH]3)cc2OC)cc1
InChIInChI=1S/C22H21N3O5/c1-28-20-12-16(13-24-25-21(26)18-4-3-11-23-18)7-10-19(20)30-14-15-5-8-17(9-6-15)22(27)29-2/h3-13,23H,14H2,1-2H3,(H,25,26)/b24-13-
InChIKeyLGXJIUDQKFIJIG-CFRMEGHHSA-N
MW407.43 g/mol
LogP3.15
Rot. Bonds8

About methyl 4-[[2-methoxy-4-[(Z)-(1H-pyrrole-2-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoate

methyl 4-[[2-methoxy-4-[(Z)-(1H-pyrrole-2-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoate (PubChem CID 9025984) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is methyl 4-[[2-methoxy-4-[(Z)-(1H-pyrrole-2-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-methoxy-4-[(Z)-(1H-pyrrole-2-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoate
PubChem CID9025984
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Namemethyl 4-[[2-methoxy-4-[(Z)-(1H-pyrrole-2-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(/C=N\NC(=O)c3ccc[nH]3)cc2OC)cc1
InChIInChI=1S/C22H21N3O5/c1-28-20-12-16(13-24-25-21(26)18-4-3-11-23-18)7-10-19(20)30-14-15-5-8-17(9-6-15)22(27)29-2/h3-13,23H,14H2,1-2H3,(H,25,26)/b24-13-
InChIKeyLGXJIUDQKFIJIG-CFRMEGHHSA-N
XLogP3.15
TPSA102.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[4-[(Z)-(furan-2-carbonylhydrazinylidene)methyl]-2-methoxyphenoxy]methyl]benzoate
CID 9175476
N-[(Z)-(4-methoxy-3-propoxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide
CID 9026718
4-chloro-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 6087922
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126325475
methyl 4-[[2-methoxy-4-[(E)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]benzoate
CID 6904476
4-ethoxy-N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxybenzamide
CID 126325384
N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide
CID 5430728
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3,4,5-trimethoxybenzamide
CID 6031125
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-methoxybenzamide
CID 3623673
4-[[2-ethoxy-4-[(E)-[(4-ethoxy-3-methoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126321160
1-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-[(E)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea
CID 51342273
methyl N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamate
CID 9075501

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-methoxy-4-[(Z)-(1H-pyrrole-2-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[2-methoxy-4-[(Z)-(1H-pyrrole-2-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoate (CID 9025984) is methyl 4-[[2-methoxy-4-[(Z)-(1H-pyrrole-2-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-methoxy-4-[(Z)-(1H-pyrrole-2-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-methoxy-4-[(Z)-(1H-pyrrole-2-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoate is COC(=O)c1ccc(COc2ccc(/C=N\NC(=O)c3ccc[nH]3)cc2OC)cc1.
What is the InChIKey of methyl 4-[[2-methoxy-4-[(Z)-(1H-pyrrole-2-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoate?
The InChIKey is LGXJIUDQKFIJIG-CFRMEGHHSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-28-20-12-16(13-24-25-21(26)18-4-3-11-23-18)7-10-19(20)30-14-15-5-8-17(9-6-15)22(27)29-2/h3-13,23H,14H2,1-2H3,(H,25,26)/b24-13-.
What are the key properties of methyl 4-[[2-methoxy-4-[(Z)-(1H-pyrrole-2-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoate?
methyl 4-[[2-methoxy-4-[(Z)-(1H-pyrrole-2-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoate has a molecular weight of 407.43 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-methoxy-4-[(Z)-(1H-pyrrole-2-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 9025984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).