[4-[(E)-[(3,4,5-trimethoxy-2-nitrobenzoyl)hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate

C28H23N3O8 — CID 94840217

IUPAC[4-[(E)-[(3,4,5-trimethoxy-2-nitrobenzoyl)hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate
SMILESCOc1cc(C(=O)N/N=C/c2ccc(OC(=O)c3cccc4ccccc34)cc2)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C28H23N3O8/c1-36-23-15-22(24(31(34)35)26(38-3)25(23)37-2)27(32)30-29-16-17-11-13-19(14-12-17)39-28(33)21-10-6-8-18-7-4-5-9-20(18)21/h4-16H,1-3H3,(H,30,32)/b29-16+
InChIKeyHDTRFEHHAHJDIQ-MUFRIFMGSA-N
MW529.51 g/mol
LogP4.76
Rot. Bonds9

About [4-[(E)-[(3,4,5-trimethoxy-2-nitrobenzoyl)hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate

[4-[(E)-[(3,4,5-trimethoxy-2-nitrobenzoyl)hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate (PubChem CID 94840217) has the molecular formula C28H23N3O8 and a molecular weight of 529.51 g/mol. Its IUPAC name is [4-[(E)-[(3,4,5-trimethoxy-2-nitrobenzoyl)hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[4-[(E)-[(3,4,5-trimethoxy-2-nitrobenzoyl)hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate
PubChem CID94840217
Molecular FormulaC28H23N3O8
Molecular Weight529.51 g/mol
Exact Mass529.15
IUPAC Name[4-[(E)-[(3,4,5-trimethoxy-2-nitrobenzoyl)hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate
SMILESCOc1cc(C(=O)N/N=C/c2ccc(OC(=O)c3cccc4ccccc34)cc2)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C28H23N3O8/c1-36-23-15-22(24(31(34)35)26(38-3)25(23)37-2)27(32)30-29-16-17-11-13-19(14-12-17)39-28(33)21-10-6-8-18-7-4-5-9-20(18)21/h4-16H,1-3H3,(H,30,32)/b29-16+
InChIKeyHDTRFEHHAHJDIQ-MUFRIFMGSA-N
XLogP4.76
TPSA138.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.51
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

N-[(Z)-benzylideneamino]-3,4,5-trimethoxy-2-nitrobenzamide
CID 5434191
[2-methoxy-4-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate
CID 6872498
[4-[[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate
CID 5006155
[2-methoxy-4-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate
CID 3779097
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]naphthalene-1-carboxamide
CID 2828053
[4-[[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate
CID 4090058
[4-[(Z)-(pyrazine-2-carbonylhydrazinylidene)methyl]phenyl] naphthalene-1-carboxylate
CID 6291991
N-[(E)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-2-methoxybenzamide
CID 110505855
[4-[(Z)-(benzoylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 6130211
N-[[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]naphthalene-1-carboxamide
CID 3388601
2-methoxy-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 6861691
[4-[(Z)-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-methyl-3-nitrobenzoate
CID 6027427

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[(3,4,5-trimethoxy-2-nitrobenzoyl)hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate?
The IUPAC name of [4-[(E)-[(3,4,5-trimethoxy-2-nitrobenzoyl)hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate (CID 94840217) is [4-[(E)-[(3,4,5-trimethoxy-2-nitrobenzoyl)hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate.
What is the SMILES notation for [4-[(E)-[(3,4,5-trimethoxy-2-nitrobenzoyl)hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate?
The canonical SMILES for [4-[(E)-[(3,4,5-trimethoxy-2-nitrobenzoyl)hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate is COc1cc(C(=O)N/N=C/c2ccc(OC(=O)c3cccc4ccccc34)cc2)c([N+](=O)[O-])c(OC)c1OC.
What is the InChIKey of [4-[(E)-[(3,4,5-trimethoxy-2-nitrobenzoyl)hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate?
The InChIKey is HDTRFEHHAHJDIQ-MUFRIFMGSA-N. The full InChI is InChI=1S/C28H23N3O8/c1-36-23-15-22(24(31(34)35)26(38-3)25(23)37-2)27(32)30-29-16-17-11-13-19(14-12-17)39-28(33)21-10-6-8-18-7-4-5-9-20(18)21/h4-16H,1-3H3,(H,30,32)/b29-16+.
What are the key properties of [4-[(E)-[(3,4,5-trimethoxy-2-nitrobenzoyl)hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate?
[4-[(E)-[(3,4,5-trimethoxy-2-nitrobenzoyl)hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate has a molecular weight of 529.51 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[(3,4,5-trimethoxy-2-nitrobenzoyl)hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate is sourced from PubChem (CID 94840217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).