(2-methoxy-5-methylphenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

C18H21NO4 — CID 7626706

IUPAC(2-methoxy-5-methylphenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOc1ccc(C)cc1COC(=O)c1[nH]c(C)c(C(C)=O)c1C
InChIInChI=1S/C18H21NO4/c1-10-6-7-15(22-5)14(8-10)9-23-18(21)17-11(2)16(13(4)20)12(3)19-17/h6-8,19H,9H2,1-5H3
InChIKeyKFQAQKPVVXMFDE-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.51
Rot. Bonds5

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

(2-methoxy-5-methylphenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 7626706) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is (2-methoxy-5-methylphenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name(2-methoxy-5-methylphenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID7626706
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name(2-methoxy-5-methylphenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOc1ccc(C)cc1COC(=O)c1[nH]c(C)c(C(C)=O)c1C
InChIInChI=1S/C18H21NO4/c1-10-6-7-15(22-5)14(8-10)9-23-18(21)17-11(2)16(13(4)20)12(3)19-17/h6-8,19H,9H2,1-5H3
InChIKeyKFQAQKPVVXMFDE-UHFFFAOYSA-N
XLogP3.51
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-methoxy-5-methylphenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of (2-methoxy-5-methylphenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 7626706) is (2-methoxy-5-methylphenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for (2-methoxy-5-methylphenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for (2-methoxy-5-methylphenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is COc1ccc(C)cc1COC(=O)c1[nH]c(C)c(C(C)=O)c1C.
What is the InChIKey of (2-methoxy-5-methylphenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is KFQAQKPVVXMFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-10-6-7-15(22-5)14(8-10)9-23-18(21)17-11(2)16(13(4)20)12(3)19-17/h6-8,19H,9H2,1-5H3.
What are the key properties of (2-methoxy-5-methylphenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
(2-methoxy-5-methylphenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-5-methylphenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 7626706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).