[2-methoxy-4-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate

C25H21Cl2N3O5 — CID 4247681

IUPAC[2-methoxy-4-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate
SMILESCOc1cc(C=NNC(=O)CNC(=O)c2cccc(C)c2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H21Cl2N3O5/c1-15-4-3-5-17(10-15)24(32)28-14-23(31)30-29-13-16-6-9-21(22(11-16)34-2)35-25(33)18-7-8-19(26)20(27)12-18/h3-13H,14H2,1-2H3,(H,28,32)(H,30,31)
InChIKeyYEIMKPJEITVRDB-UHFFFAOYSA-N
MW514.37 g/mol
LogP4.41
Rot. Bonds8

About [2-methoxy-4-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate

[2-methoxy-4-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate (PubChem CID 4247681) has the molecular formula C25H21Cl2N3O5 and a molecular weight of 514.37 g/mol. Its IUPAC name is [2-methoxy-4-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate
PubChem CID4247681
Molecular FormulaC25H21Cl2N3O5
Molecular Weight514.37 g/mol
Exact Mass513.09
IUPAC Name[2-methoxy-4-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate
SMILESCOc1cc(C=NNC(=O)CNC(=O)c2cccc(C)c2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H21Cl2N3O5/c1-15-4-3-5-17(10-15)24(32)28-14-23(31)30-29-13-16-6-9-21(22(11-16)34-2)35-25(33)18-7-8-19(26)20(27)12-18/h3-13H,14H2,1-2H3,(H,28,32)(H,30,31)
InChIKeyYEIMKPJEITVRDB-UHFFFAOYSA-N
XLogP4.41
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.37
LogP ≤ 54.41
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-methoxy-4-[[[2-[(4-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate
CID 3738344
[2-methoxy-4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate
CID 4243627
[4-[(Z)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate
CID 6249023
[4-[[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 3359143
[4-[(Z)-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 6036190
[4-[(E)-[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 51060728
[2-methoxy-4-[[[2-[(4-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 3710426
[2-methoxy-4-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
CID 5106661
N-[2-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-methylbenzamide
CID 135615922
3,4-dichloro-N-[2-[2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 3803468
[2-methoxy-4-[[(3-methylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate
CID 3697887
[4-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3554091

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate?
The IUPAC name of [2-methoxy-4-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate (CID 4247681) is [2-methoxy-4-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate.
What is the SMILES notation for [2-methoxy-4-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate?
The canonical SMILES for [2-methoxy-4-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate is COc1cc(C=NNC(=O)CNC(=O)c2cccc(C)c2)ccc1OC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [2-methoxy-4-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate?
The InChIKey is YEIMKPJEITVRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N3O5/c1-15-4-3-5-17(10-15)24(32)28-14-23(31)30-29-13-16-6-9-21(22(11-16)34-2)35-25(33)18-7-8-19(26)20(27)12-18/h3-13H,14H2,1-2H3,(H,28,32)(H,30,31).
What are the key properties of [2-methoxy-4-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate?
[2-methoxy-4-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate has a molecular weight of 514.37 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate is sourced from PubChem (CID 4247681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).