methyl 5-[[4-[(E)-[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylate

C29H29N3O6 — CID 16553494

IUPACmethyl 5-[[4-[(E)-[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylate
SMILESCCOc1cc(/C=N/NC(=O)c2cc(C)n(-c3ccccc3)c2C)ccc1OCc1ccc(C(=O)OC)o1
InChIInChI=1S/C29H29N3O6/c1-5-36-27-16-21(11-13-25(27)37-18-23-12-14-26(38-23)29(34)35-4)17-30-31-28(33)24-15-19(2)32(20(24)3)22-9-7-6-8-10-22/h6-17H,5,18H2,1-4H3,(H,31,33)/b30-17+
InChIKeyVKOWNVRDQKQWRQ-OCSSWDANSA-N
MW515.57 g/mol
LogP5.22
Rot. Bonds10

About methyl 5-[[4-[(E)-[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylate

methyl 5-[[4-[(E)-[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylate (PubChem CID 16553494) has the molecular formula C29H29N3O6 and a molecular weight of 515.57 g/mol. Its IUPAC name is methyl 5-[[4-[(E)-[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-[(E)-[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylate
PubChem CID16553494
Molecular FormulaC29H29N3O6
Molecular Weight515.57 g/mol
Exact Mass515.21
IUPAC Namemethyl 5-[[4-[(E)-[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylate
SMILESCCOc1cc(/C=N/NC(=O)c2cc(C)n(-c3ccccc3)c2C)ccc1OCc1ccc(C(=O)OC)o1
InChIInChI=1S/C29H29N3O6/c1-5-36-27-16-21(11-13-25(27)37-18-23-12-14-26(38-23)29(34)35-4)17-30-31-28(33)24-15-19(2)32(20(24)3)22-9-7-6-8-10-22/h6-17H,5,18H2,1-4H3,(H,31,33)/b30-17+
InChIKeyVKOWNVRDQKQWRQ-OCSSWDANSA-N
XLogP5.22
TPSA104.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.57
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(E)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
CID 16553500
methyl 5-[[2-ethoxy-4-[(Z)-[(2-methylimidazo[1,2-a]pyridine-3-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylate
CID 40834705
methyl 5-[[4-[[(2-hydroxy-3-methylbenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
CID 4680787
methyl 5-[[2-ethoxy-4-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylate
CID 19660225
methyl 5-[(2-ethoxy-4-methanehydrazonoylphenoxy)methyl]furan-2-carboxylate
CID 78678985
N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
CID 7929253
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 126409496
methyl 5-[[4-[[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(phenoxymethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylate
CID 3529517
5-[[2-ethoxy-4-[(thiophene-2-carbonylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 5221643
5-[[2-methoxy-4-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 3376365
methyl 5-[[2-ethoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]furan-2-carboxylate
CID 9014367
5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]furan-2-carboxamide
CID 126408320

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[(E)-[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[4-[(E)-[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylate (CID 16553494) is methyl 5-[[4-[(E)-[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-[(E)-[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[4-[(E)-[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylate is CCOc1cc(/C=N/NC(=O)c2cc(C)n(-c3ccccc3)c2C)ccc1OCc1ccc(C(=O)OC)o1.
What is the InChIKey of methyl 5-[[4-[(E)-[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylate?
The InChIKey is VKOWNVRDQKQWRQ-OCSSWDANSA-N. The full InChI is InChI=1S/C29H29N3O6/c1-5-36-27-16-21(11-13-25(27)37-18-23-12-14-26(38-23)29(34)35-4)17-30-31-28(33)24-15-19(2)32(20(24)3)22-9-7-6-8-10-22/h6-17H,5,18H2,1-4H3,(H,31,33)/b30-17+.
What are the key properties of methyl 5-[[4-[(E)-[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylate?
methyl 5-[[4-[(E)-[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylate has a molecular weight of 515.57 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-[(E)-[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylate is sourced from PubChem (CID 16553494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).