methyl (5E)-4-hydroxy-2-methyl-5-[(2-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate

C21H19NO4 — CID 135447333

IUPACmethyl (5E)-4-hydroxy-2-methyl-5-[(2-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(O)/C(=C\c2ccccc2OCc2ccccc2)N=C1C
InChIInChI=1S/C21H19NO4/c1-14-19(21(24)25-2)20(23)17(22-14)12-16-10-6-7-11-18(16)26-13-15-8-4-3-5-9-15/h3-12,23H,13H2,1-2H3/b17-12+
InChIKeyCROAVWWNFHGYLA-SFQUDFHCSA-N
MW349.39 g/mol
LogP4.07
Rot. Bonds5

About methyl (5E)-4-hydroxy-2-methyl-5-[(2-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate

methyl (5E)-4-hydroxy-2-methyl-5-[(2-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate (PubChem CID 135447333) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is methyl (5E)-4-hydroxy-2-methyl-5-[(2-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (5E)-4-hydroxy-2-methyl-5-[(2-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate
PubChem CID135447333
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Namemethyl (5E)-4-hydroxy-2-methyl-5-[(2-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(O)/C(=C\c2ccccc2OCc2ccccc2)N=C1C
InChIInChI=1S/C21H19NO4/c1-14-19(21(24)25-2)20(23)17(22-14)12-16-10-6-7-11-18(16)26-13-15-8-4-3-5-9-15/h3-12,23H,13H2,1-2H3/b17-12+
InChIKeyCROAVWWNFHGYLA-SFQUDFHCSA-N
XLogP4.07
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (5Z)-5-[(4-fluorophenyl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate
CID 135708694
methyl (4Z)-2-methyl-1-(2-methylpropyl)-5-oxo-4-[(2-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 94845804
methyl 6-methyl-3-phenylmethoxypyridine-2-carboxylate
CID 145241727
(4Z)-3-methyl-4-[(2-phenylmethoxyphenyl)methylidene]-1,2-oxazol-5-one
CID 35212872
methyl 3-hydroxy-2-methyl-4-phenylmethoxybenzoate
CID 141491385
methyl 3-methoxy-4-[2-(2-phenylmethoxyphenyl)ethenyl]benzoate
CID 70346485
methyl 4-[[2-[3-(benzylamino)-2-(benzylcarbamoyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 4654190
1-[(E)-3-methoxyprop-1-enyl]-2-phenylmethoxybenzene
CID 141153836
methyl 3,5-dibromo-4-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]benzoate
CID 18973794
ethyl (4Z)-1-(4-methoxyphenyl)-2-methyl-5-oxo-4-[(2-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 98073482
methyl 1-benzyl-4-[(2-ethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 3128241
ethyl 6-[2-(2-phenylmethoxyphenyl)ethenyl]pyridazine-3-carboxylate
CID 54067715

Frequently Asked Questions

What is the IUPAC name of methyl (5E)-4-hydroxy-2-methyl-5-[(2-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate?
The IUPAC name of methyl (5E)-4-hydroxy-2-methyl-5-[(2-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate (CID 135447333) is methyl (5E)-4-hydroxy-2-methyl-5-[(2-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (5E)-4-hydroxy-2-methyl-5-[(2-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate?
The canonical SMILES for methyl (5E)-4-hydroxy-2-methyl-5-[(2-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate is COC(=O)C1=C(O)/C(=C\c2ccccc2OCc2ccccc2)N=C1C.
What is the InChIKey of methyl (5E)-4-hydroxy-2-methyl-5-[(2-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate?
The InChIKey is CROAVWWNFHGYLA-SFQUDFHCSA-N. The full InChI is InChI=1S/C21H19NO4/c1-14-19(21(24)25-2)20(23)17(22-14)12-16-10-6-7-11-18(16)26-13-15-8-4-3-5-9-15/h3-12,23H,13H2,1-2H3/b17-12+.
What are the key properties of methyl (5E)-4-hydroxy-2-methyl-5-[(2-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate?
methyl (5E)-4-hydroxy-2-methyl-5-[(2-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate has a molecular weight of 349.39 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5E)-4-hydroxy-2-methyl-5-[(2-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate is sourced from PubChem (CID 135447333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).