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

C27H25N3O4 — CID 4664029

IUPACmethyl 3-[3-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2c(C)cc(C=NNC(=O)c3cc4ccccc4cc3OC)c2C)c1
InChIInChI=1S/C27H25N3O4/c1-17-12-22(18(2)30(17)23-11-7-10-21(13-23)27(32)34-4)16-28-29-26(31)24-14-19-8-5-6-9-20(19)15-25(24)33-3/h5-16H,1-4H3,(H,29,31)
InChIKeyHCQXJAMUQQNVBB-UHFFFAOYSA-N
MW455.51 g/mol
LogP4.81
Rot. Bonds6

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

methyl 3-[3-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 4664029) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is methyl 3-[3-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
PubChem CID4664029
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC Namemethyl 3-[3-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2c(C)cc(C=NNC(=O)c3cc4ccccc4cc3OC)c2C)c1
InChIInChI=1S/C27H25N3O4/c1-17-12-22(18(2)30(17)23-11-7-10-21(13-23)27(32)34-4)16-28-29-26(31)24-14-19-8-5-6-9-20(19)15-25(24)33-3/h5-16H,1-4H3,(H,29,31)
InChIKeyHCQXJAMUQQNVBB-UHFFFAOYSA-N
XLogP4.81
TPSA81.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', '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

N-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 3971650
N-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 4282453
N-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 3377882
N-[(Z)-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 6045564
methyl 3-[3-[(Z)-[(2-hydroxy-4-methoxybenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126397104
ethyl 3-[3-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 3431990
methyl 3-[2,5-dimethyl-3-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate
CID 126045780
N-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 3389897
N-[(Z)-[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126377343
N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methoxybenzamide
CID 94838001
N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-2,4-dimethoxybenzamide
CID 4304608
N-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methoxybenzamide
CID 4605846

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The IUPAC name of methyl 3-[3-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 4664029) is methyl 3-[3-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 3-[3-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The canonical SMILES for methyl 3-[3-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate is COC(=O)c1cccc(-n2c(C)cc(C=NNC(=O)c3cc4ccccc4cc3OC)c2C)c1.
What is the InChIKey of methyl 3-[3-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The InChIKey is HCQXJAMUQQNVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4/c1-17-12-22(18(2)30(17)23-11-7-10-21(13-23)27(32)34-4)16-28-29-26(31)24-14-19-8-5-6-9-20(19)15-25(24)33-3/h5-16H,1-4H3,(H,29,31).
What are the key properties of methyl 3-[3-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
methyl 3-[3-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 455.51 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 4664029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).