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

C29H24ClN3O6 — CID 3725273

IUPAC[1-[[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate
SMILESCOc1ccc(C(=O)NCC(=O)NN=Cc2c(OC(=O)c3ccccc3Cl)ccc3ccccc23)cc1OC
InChIInChI=1S/C29H24ClN3O6/c1-37-25-14-12-19(15-26(25)38-2)28(35)31-17-27(34)33-32-16-22-20-8-4-3-7-18(20)11-13-24(22)39-29(36)21-9-5-6-10-23(21)30/h3-16H,17H2,1-2H3,(H,31,35)(H,33,34)
InChIKeyZERFDIDARJOYLC-UHFFFAOYSA-N
MW545.98 g/mol
LogP4.61
Rot. Bonds9

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

[1-[[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate (PubChem CID 3725273) has the molecular formula C29H24ClN3O6 and a molecular weight of 545.98 g/mol. Its IUPAC name is [1-[[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate.

Molecular Properties

Compound Name[1-[[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate
PubChem CID3725273
Molecular FormulaC29H24ClN3O6
Molecular Weight545.98 g/mol
Exact Mass545.14
IUPAC Name[1-[[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate
SMILESCOc1ccc(C(=O)NCC(=O)NN=Cc2c(OC(=O)c3ccccc3Cl)ccc3ccccc23)cc1OC
InChIInChI=1S/C29H24ClN3O6/c1-37-25-14-12-19(15-26(25)38-2)28(35)31-17-27(34)33-32-16-22-20-8-4-3-7-18(20)11-13-24(22)39-29(36)21-9-5-6-10-23(21)30/h3-16H,17H2,1-2H3,(H,31,35)(H,33,34)
InChIKeyZERFDIDARJOYLC-UHFFFAOYSA-N
XLogP4.61
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.98
LogP ≤ 54.61
H-Bond Donors ≤ 52
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[1-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate
CID 4319339
[1-[(Z)-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate
CID 6247941
[1-[[[2-[(4-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate
CID 3574672
[1-[[[2-[(4-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 3845692
[1-[(Z)-[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 6290082
[1-[(Z)-[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 6074751
N-[2-[(2E)-2-[(2-ethoxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 6881851
N-[2-[(2E)-2-(anthracen-9-ylmethylidene)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 6321510
[1-[[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
CID 3760583
N-[2-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 135733837
[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] 4-chlorobenzoate
CID 3703890

Frequently Asked Questions

What is the IUPAC name of [1-[[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate?
The IUPAC name of [1-[[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate (CID 3725273) is [1-[[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate.
What is the SMILES notation for [1-[[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate?
The canonical SMILES for [1-[[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate is COc1ccc(C(=O)NCC(=O)NN=Cc2c(OC(=O)c3ccccc3Cl)ccc3ccccc23)cc1OC.
What is the InChIKey of [1-[[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate?
The InChIKey is ZERFDIDARJOYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN3O6/c1-37-25-14-12-19(15-26(25)38-2)28(35)31-17-27(34)33-32-16-22-20-8-4-3-7-18(20)11-13-24(22)39-29(36)21-9-5-6-10-23(21)30/h3-16H,17H2,1-2H3,(H,31,35)(H,33,34).
What are the key properties of [1-[[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate?
[1-[[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate has a molecular weight of 545.98 g/mol, XLogP of 4.61, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate is sourced from PubChem (CID 3725273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).