[1-[(Z)-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate

C27H18Cl3N3O4 — CID 6247941

IUPAC[1-[(Z)-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate
SMILESO=C(CNC(=O)c1ccc(Cl)c(Cl)c1)N/N=C\c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12
InChIInChI=1S/C27H18Cl3N3O4/c28-21-8-4-3-7-19(21)27(36)37-24-12-10-16-5-1-2-6-18(16)20(24)14-32-33-25(34)15-31-26(35)17-9-11-22(29)23(30)13-17/h1-14H,15H2,(H,31,35)(H,33,34)/b32-14-
InChIKeyJIHRAIYUIIDVNP-LPEPFOFCSA-N
MW554.82 g/mol
LogP5.90
Rot. Bonds7

About [1-[(Z)-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate

[1-[(Z)-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate (PubChem CID 6247941) has the molecular formula C27H18Cl3N3O4 and a molecular weight of 554.82 g/mol. Its IUPAC name is [1-[(Z)-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate.

Molecular Properties

Compound Name[1-[(Z)-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate
PubChem CID6247941
Molecular FormulaC27H18Cl3N3O4
Molecular Weight554.82 g/mol
Exact Mass553.04
IUPAC Name[1-[(Z)-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate
SMILESO=C(CNC(=O)c1ccc(Cl)c(Cl)c1)N/N=C\c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12
InChIInChI=1S/C27H18Cl3N3O4/c28-21-8-4-3-7-19(21)27(36)37-24-12-10-16-5-1-2-6-18(16)20(24)14-32-33-25(34)15-31-26(35)17-9-11-22(29)23(30)13-17/h1-14H,15H2,(H,31,35)(H,33,34)/b32-14-
InChIKeyJIHRAIYUIIDVNP-LPEPFOFCSA-N
XLogP5.90
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.82
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

[1-[[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
CID 3760583
[1-[[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate
CID 3725273
[1-[[[2-[(4-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate
CID 3574672
[1-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate
CID 4319339
[1-[(Z)-[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 6290082
[1-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
CID 3703890
[1-[[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 3493136
[1-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate
CID 4638352
[1-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate
CID 6305314
[1-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate
CID 6161143
[1-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
CID 4063401
[1-[[[2-[(4-ethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
CID 3861731

Frequently Asked Questions

What is the IUPAC name of [1-[(Z)-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate?
The IUPAC name of [1-[(Z)-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate (CID 6247941) is [1-[(Z)-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate.
What is the SMILES notation for [1-[(Z)-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate?
The canonical SMILES for [1-[(Z)-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate is O=C(CNC(=O)c1ccc(Cl)c(Cl)c1)N/N=C\c1c(OC(=O)c2ccccc2Cl)ccc2ccccc12.
What is the InChIKey of [1-[(Z)-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate?
The InChIKey is JIHRAIYUIIDVNP-LPEPFOFCSA-N. The full InChI is InChI=1S/C27H18Cl3N3O4/c28-21-8-4-3-7-19(21)27(36)37-24-12-10-16-5-1-2-6-18(16)20(24)14-32-33-25(34)15-31-26(35)17-9-11-22(29)23(30)13-17/h1-14H,15H2,(H,31,35)(H,33,34)/b32-14-.
What are the key properties of [1-[(Z)-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate?
[1-[(Z)-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate has a molecular weight of 554.82 g/mol, XLogP of 5.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(Z)-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate is sourced from PubChem (CID 6247941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).