methyl 4-(3-methoxy-4-phenylbut-2-enoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate

C19H21NO4 — CID 54094831

IUPACmethyl 4-(3-methoxy-4-phenylbut-2-enoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C)c1C(=O)C=C(Cc1ccccc1)OC
InChIInChI=1S/C19H21NO4/c1-12-17(18(13(2)20-12)19(22)24-4)16(21)11-15(23-3)10-14-8-6-5-7-9-14/h5-9,11,20H,10H2,1-4H3
InChIKeyMWJQOLDHVNSEDK-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.37
Rot. Bonds6

About methyl 4-(3-methoxy-4-phenylbut-2-enoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate

methyl 4-(3-methoxy-4-phenylbut-2-enoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 54094831) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is methyl 4-(3-methoxy-4-phenylbut-2-enoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-methoxy-4-phenylbut-2-enoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID54094831
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Namemethyl 4-(3-methoxy-4-phenylbut-2-enoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C)c1C(=O)C=C(Cc1ccccc1)OC
InChIInChI=1S/C19H21NO4/c1-12-17(18(13(2)20-12)19(22)24-4)16(21)11-15(23-3)10-14-8-6-5-7-9-14/h5-9,11,20H,10H2,1-4H3
InChIKeyMWJQOLDHVNSEDK-UHFFFAOYSA-N
XLogP3.37
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2,5-dimethyl-4-(4-phenylphenyl)-1H-pyrrole-3-carboxylate
CID 23030382
methyl 2,4-dimethyl-5-(phenylmethoxycarbamoyl)-1H-pyrrole-3-carboxylate
CID 17426403
methyl 2,5-dimethyl-4-(1-phenylethyl)-1H-pyrrole-3-carboxylate
CID 70426890
methyl 4-benzyl-5-hydroxy-2-methyl-1H-indole-3-carboxylate
CID 70166553
methyl 2-methyl-1H-indole-3-carboxylate
CID 594174
methyl 4-(2-benzylbenzoyl)-2-(2-methoxy-2-oxoethyl)-5-methyl-1H-pyrrole-3-carboxylate
CID 11742009
methyl 2,5-dimethyl-4-naphthalen-1-yl-1H-pyrrole-3-carboxylate
CID 691292
2-O-[2-(benzylamino)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 17415051
ethyl 4-[2-[2-(benzylcarbamoylamino)acetyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 16576101
benzyl-ethyl-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]azanium
CID 8533516
methyl 5-[benzyl(butan-2-yl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 56536486
methyl 5-[benzyl(2-hydroxyethyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 86927526

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-methoxy-4-phenylbut-2-enoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-(3-methoxy-4-phenylbut-2-enoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate (CID 54094831) is methyl 4-(3-methoxy-4-phenylbut-2-enoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-(3-methoxy-4-phenylbut-2-enoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-(3-methoxy-4-phenylbut-2-enoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C)c1C(=O)C=C(Cc1ccccc1)OC.
What is the InChIKey of methyl 4-(3-methoxy-4-phenylbut-2-enoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is MWJQOLDHVNSEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-12-17(18(13(2)20-12)19(22)24-4)16(21)11-15(23-3)10-14-8-6-5-7-9-14/h5-9,11,20H,10H2,1-4H3.
What are the key properties of methyl 4-(3-methoxy-4-phenylbut-2-enoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate?
methyl 4-(3-methoxy-4-phenylbut-2-enoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 327.38 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-methoxy-4-phenylbut-2-enoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 54094831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).