[2-methoxy-4-[(Z)-[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate

C24H21N3O7 — CID 6078682

IUPAC[2-methoxy-4-[(Z)-[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
SMILESCOc1cc(/C=N\NC(=O)COc2ccc([N+](=O)[O-])cc2)ccc1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C24H21N3O7/c1-16-3-6-18(7-4-16)24(29)34-21-12-5-17(13-22(21)32-2)14-25-26-23(28)15-33-20-10-8-19(9-11-20)27(30)31/h3-14H,15H2,1-2H3,(H,26,28)/b25-14-
InChIKeyUENHUBXAWXXLDC-QFEZKATASA-N
MW463.45 g/mol
LogP3.66
Rot. Bonds9

About [2-methoxy-4-[(Z)-[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate

[2-methoxy-4-[(Z)-[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate (PubChem CID 6078682) has the molecular formula C24H21N3O7 and a molecular weight of 463.45 g/mol. Its IUPAC name is [2-methoxy-4-[(Z)-[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(Z)-[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
PubChem CID6078682
Molecular FormulaC24H21N3O7
Molecular Weight463.45 g/mol
Exact Mass463.14
IUPAC Name[2-methoxy-4-[(Z)-[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
SMILESCOc1cc(/C=N\NC(=O)COc2ccc([N+](=O)[O-])cc2)ccc1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C24H21N3O7/c1-16-3-6-18(7-4-16)24(29)34-21-12-5-17(13-22(21)32-2)14-25-26-23(28)15-33-20-10-8-19(9-11-20)27(30)31/h3-14H,15H2,1-2H3,(H,26,28)/b25-14-
InChIKeyUENHUBXAWXXLDC-QFEZKATASA-N
XLogP3.66
TPSA129.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.45
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3598745
[4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 1246236
[2-methoxy-4-[(E)-[[2-(2,3,6-trimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 25247246
[3-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 1238281
[2-methoxy-4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 3732474
[4-[[[2-(2,5-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 3318292
[2-methoxy-4-[(Z)-[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 41031518
[4-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6031801
[2-methoxy-4-[(Z)-[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 6003509
[2-bromo-4-[(Z)-[[2-(4-bromo-2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 6062422
[4-[(Z)-[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6020753
[2-methoxy-4-[(Z)-[[2-(naphthalen-2-ylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 6282018

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(Z)-[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
The IUPAC name of [2-methoxy-4-[(Z)-[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate (CID 6078682) is [2-methoxy-4-[(Z)-[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [2-methoxy-4-[(Z)-[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
The canonical SMILES for [2-methoxy-4-[(Z)-[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate is COc1cc(/C=N\NC(=O)COc2ccc([N+](=O)[O-])cc2)ccc1OC(=O)c1ccc(C)cc1.
What is the InChIKey of [2-methoxy-4-[(Z)-[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
The InChIKey is UENHUBXAWXXLDC-QFEZKATASA-N. The full InChI is InChI=1S/C24H21N3O7/c1-16-3-6-18(7-4-16)24(29)34-21-12-5-17(13-22(21)32-2)14-25-26-23(28)15-33-20-10-8-19(9-11-20)27(30)31/h3-14H,15H2,1-2H3,(H,26,28)/b25-14-.
What are the key properties of [2-methoxy-4-[(Z)-[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
[2-methoxy-4-[(Z)-[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate has a molecular weight of 463.45 g/mol, XLogP of 3.66, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(Z)-[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 6078682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).