ethyl 3-[3-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate

C27H25N3O4 — CID 3431990

IUPACethyl 3-[3-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCCOC(=O)c1cccc(-n2c(C)cc(C=NNC(=O)c3cc4ccccc4cc3O)c2C)c1
InChIInChI=1S/C27H25N3O4/c1-4-34-27(33)21-10-7-11-23(13-21)30-17(2)12-22(18(30)3)16-28-29-26(32)24-14-19-8-5-6-9-20(19)15-25(24)31/h5-16,31H,4H2,1-3H3,(H,29,32)
InChIKeyPPPZGKCXCBAYLS-UHFFFAOYSA-N
MW455.51 g/mol
LogP4.89
Rot. Bonds6

About ethyl 3-[3-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate

ethyl 3-[3-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 3431990) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is ethyl 3-[3-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[3-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
PubChem CID3431990
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC Nameethyl 3-[3-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCCOC(=O)c1cccc(-n2c(C)cc(C=NNC(=O)c3cc4ccccc4cc3O)c2C)c1
InChIInChI=1S/C27H25N3O4/c1-4-34-27(33)21-10-7-11-23(13-21)30-17(2)12-22(18(30)3)16-28-29-26(32)24-14-19-8-5-6-9-20(19)15-25(24)31/h5-16,31H,4H2,1-3H3,(H,29,32)
InChIKeyPPPZGKCXCBAYLS-UHFFFAOYSA-N
XLogP4.89
TPSA92.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'hzone_acyl_naphthol(22)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[3-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 4664029
methyl 3-[3-[(Z)-[(2-hydroxy-4-methoxybenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126397104
ethyl 3-[3-[(2-hydroxyphenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 23880985
ethyl 3-[3-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126252315
ethyl 3-[3-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126006393
N-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 3971650
ethyl 4-[3-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 94845649
ethyl 4-[3-[[(3-acetamidobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 4309050
methyl 3-[2,5-dimethyl-3-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate
CID 126045780
ethyl 3-[3-[[4-(4-methoxyphenoxy)phenyl]iminomethyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 23742045
N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-2-hydroxy-4-methoxybenzamide
CID 126396091
ethyl 2-[3-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 17245370

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The IUPAC name of ethyl 3-[3-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 3431990) is ethyl 3-[3-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate.
What is the SMILES notation for ethyl 3-[3-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The canonical SMILES for ethyl 3-[3-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate is CCOC(=O)c1cccc(-n2c(C)cc(C=NNC(=O)c3cc4ccccc4cc3O)c2C)c1.
What is the InChIKey of ethyl 3-[3-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The InChIKey is PPPZGKCXCBAYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4/c1-4-34-27(33)21-10-7-11-23(13-21)30-17(2)12-22(18(30)3)16-28-29-26(32)24-14-19-8-5-6-9-20(19)15-25(24)31/h5-16,31H,4H2,1-3H3,(H,29,32).
What are the key properties of ethyl 3-[3-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
ethyl 3-[3-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 455.51 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 3431990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).