ethyl 2-chloro-5-[5-[(Z)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]furan-2-yl]benzoate

C23H23ClN2O5 — CID 92658239

IUPACethyl 2-chloro-5-[5-[(Z)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1cc(-c2ccc(/C=N\NCc3ccc(OC)c(OC)c3)o2)ccc1Cl
InChIInChI=1S/C23H23ClN2O5/c1-4-30-23(27)18-12-16(6-8-19(18)24)20-10-7-17(31-20)14-26-25-13-15-5-9-21(28-2)22(11-15)29-3/h5-12,14,25H,4,13H2,1-3H3/b26-14-
InChIKeyHIVRJBUCTWEYIV-WGARJPEWSA-N
MW442.90 g/mol
LogP4.92
Rot. Bonds9

About ethyl 2-chloro-5-[5-[(Z)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]furan-2-yl]benzoate

ethyl 2-chloro-5-[5-[(Z)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]furan-2-yl]benzoate (PubChem CID 92658239) has the molecular formula C23H23ClN2O5 and a molecular weight of 442.90 g/mol. Its IUPAC name is ethyl 2-chloro-5-[5-[(Z)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[5-[(Z)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]furan-2-yl]benzoate
PubChem CID92658239
Molecular FormulaC23H23ClN2O5
Molecular Weight442.90 g/mol
Exact Mass442.13
IUPAC Nameethyl 2-chloro-5-[5-[(Z)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1cc(-c2ccc(/C=N\NCc3ccc(OC)c(OC)c3)o2)ccc1Cl
InChIInChI=1S/C23H23ClN2O5/c1-4-30-23(27)18-12-16(6-8-19(18)24)20-10-7-17(31-20)14-26-25-13-15-5-9-21(28-2)22(11-15)29-3/h5-12,14,25H,4,13H2,1-3H3/b26-14-
InChIKeyHIVRJBUCTWEYIV-WGARJPEWSA-N
XLogP4.92
TPSA82.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[(Z)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 92658220
1-(3,4-dimethoxyphenyl)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]methanamine
CID 92658226
N-[(Z)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 92658221
ethyl 5-[5-[(E)-[(2-aminobenzoyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoate
CID 21370945
ethyl 2-chloro-5-[5-[(Z)-[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126265441
ethyl 3-[5-[(E)-[(2,6-dichlorophenyl)methylhydrazinylidene]methyl]furan-2-yl]benzoate
CID 19060019
N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 126364328
ethyl 2-chloro-5-[5-(2-nitroethenyl)furan-2-yl]benzoate
CID 2951801
N-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 17245729
ethyl 2-[4-[(E)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]phenoxy]acetate
CID 133171031
ethyl 5-[5-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)furan-2-yl]-2-chlorobenzoate
CID 4268218
4-[5-[(Z)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 126368157

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[5-[(Z)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 2-chloro-5-[5-[(Z)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]furan-2-yl]benzoate (CID 92658239) is ethyl 2-chloro-5-[5-[(Z)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 2-chloro-5-[5-[(Z)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 2-chloro-5-[5-[(Z)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]furan-2-yl]benzoate is CCOC(=O)c1cc(-c2ccc(/C=N\NCc3ccc(OC)c(OC)c3)o2)ccc1Cl.
What is the InChIKey of ethyl 2-chloro-5-[5-[(Z)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]furan-2-yl]benzoate?
The InChIKey is HIVRJBUCTWEYIV-WGARJPEWSA-N. The full InChI is InChI=1S/C23H23ClN2O5/c1-4-30-23(27)18-12-16(6-8-19(18)24)20-10-7-17(31-20)14-26-25-13-15-5-9-21(28-2)22(11-15)29-3/h5-12,14,25H,4,13H2,1-3H3/b26-14-.
What are the key properties of ethyl 2-chloro-5-[5-[(Z)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]furan-2-yl]benzoate?
ethyl 2-chloro-5-[5-[(Z)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]furan-2-yl]benzoate has a molecular weight of 442.90 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-[5-[(Z)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 92658239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).