ethyl (E)-3-[4-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]prop-2-enoate

C18H19NO4 — CID 5278560

IUPACethyl (E)-3-[4-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(C(=O)c2ccc(OC)cc2)cn1C
InChIInChI=1S/C18H19NO4/c1-4-23-17(20)10-7-15-11-14(12-19(15)2)18(21)13-5-8-16(22-3)9-6-13/h5-12H,4H2,1-3H3/b10-7+
InChIKeyLDFGJUQBISMGDL-JXMROGBWSA-N
MW313.35 g/mol
LogP2.84
Rot. Bonds6

About ethyl (E)-3-[4-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]prop-2-enoate

ethyl (E)-3-[4-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]prop-2-enoate (PubChem CID 5278560) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is ethyl (E)-3-[4-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]prop-2-enoate
PubChem CID5278560
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Nameethyl (E)-3-[4-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(C(=O)c2ccc(OC)cc2)cn1C
InChIInChI=1S/C18H19NO4/c1-4-23-17(20)10-7-15-11-14(12-19(15)2)18(21)13-5-8-16(22-3)9-6-13/h5-12H,4H2,1-3H3/b10-7+
InChIKeyLDFGJUQBISMGDL-JXMROGBWSA-N
XLogP2.84
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]prop-2-enoate (CID 5278560) is ethyl (E)-3-[4-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]prop-2-enoate is CCOC(=O)/C=C/c1cc(C(=O)c2ccc(OC)cc2)cn1C.
What is the InChIKey of ethyl (E)-3-[4-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]prop-2-enoate?
The InChIKey is LDFGJUQBISMGDL-JXMROGBWSA-N. The full InChI is InChI=1S/C18H19NO4/c1-4-23-17(20)10-7-15-11-14(12-19(15)2)18(21)13-5-8-16(22-3)9-6-13/h5-12H,4H2,1-3H3/b10-7+.
What are the key properties of ethyl (E)-3-[4-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]prop-2-enoate?
ethyl (E)-3-[4-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]prop-2-enoate has a molecular weight of 313.35 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]prop-2-enoate is sourced from PubChem (CID 5278560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).