Methyl 2-[3-[4-[2-(4-methoxybenzoyl)pyrrol-1-yl]but-1-enyl]phenyl]acetate

Name: Methyl 2-[3-[4-[2-(4-methoxybenzoyl)pyrrol-1-yl]but-1-enyl]phenyl]acetate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₅H₂₅NO₄ — CID 90909020

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACmethyl 2-[3-[4-[2-(4-methoxybenzoyl)pyrrol-1-yl]but-1-enyl]phenyl]acetate

SMILESCOC(=O)Cc1cccc(C=CCCn2cccc2C(=O)c2ccc(OC)cc2)c1

InChIInChI=1S/C25H25NO4/c1-29-22-13-11-21(12-14-22)25(28)23-10-6-16-26(23)15-4-3-7-19-8-5-9-20(17-19)18-24(27)30-2/h3,5-14,16-17H,4,15,18H2,1-2H3

InChIKeyOZZUJXXLBQMMRJ-UHFFFAOYSA-N

MW403.48 g/mol

LogP4.55

Rot. Bonds9

About Methyl 2-[3-[4-[2-(4-methoxybenzoyl)pyrrol-1-yl]but-1-enyl]phenyl]acetate

Methyl 2-[3-[4-[2-(4-methoxybenzoyl)pyrrol-1-yl]but-1-enyl]phenyl]acetate (PubChem CID 90909020) has the molecular formula C₂₅H₂₅NO₄ and a molecular weight of 403.48 g/mol. Its IUPAC name is methyl 2-[3-[4-[2-(4-methoxybenzoyl)pyrrol-1-yl]but-1-enyl]phenyl]acetate.

Molecular Properties

Compound Name	Methyl 2-[3-[4-[2-(4-methoxybenzoyl)pyrrol-1-yl]but-1-enyl]phenyl]acetate
PubChem CID	90909020
Molecular Formula	C₂₅H₂₅NO₄
Molecular Weight	403.48 g/mol
Exact Mass	403.18
IUPAC Name	methyl 2-[3-[4-[2-(4-methoxybenzoyl)pyrrol-1-yl]but-1-enyl]phenyl]acetate
SMILES	COC(=O)Cc1cccc(C=CCCn2cccc2C(=O)c2ccc(OC)cc2)c1
InChI	InChI=1S/C25H25NO4/c1-29-22-13-11-21(12-14-22)25(28)23-10-6-16-26(23)15-4-3-7-19-8-5-9-20(17-19)18-24(27)30-2/h3,5-14,16-17H,4,15,18H2,1-2H3
InChIKey	OZZUJXXLBQMMRJ-UHFFFAOYSA-N
XLogP	4.55
TPSA	57.53 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.48
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of Methyl 2-[3-[4-[2-(4-methoxybenzoyl)pyrrol-1-yl]but-1-enyl]phenyl]acetate?

The IUPAC name of Methyl 2-[3-[4-[2-(4-methoxybenzoyl)pyrrol-1-yl]but-1-enyl]phenyl]acetate (CID 90909020) is methyl 2-[3-[4-[2-(4-methoxybenzoyl)pyrrol-1-yl]but-1-enyl]phenyl]acetate.

What is the SMILES notation for Methyl 2-[3-[4-[2-(4-methoxybenzoyl)pyrrol-1-yl]but-1-enyl]phenyl]acetate?

The canonical SMILES for Methyl 2-[3-[4-[2-(4-methoxybenzoyl)pyrrol-1-yl]but-1-enyl]phenyl]acetate is COC(=O)Cc1cccc(C=CCCn2cccc2C(=O)c2ccc(OC)cc2)c1.

What is the InChIKey of Methyl 2-[3-[4-[2-(4-methoxybenzoyl)pyrrol-1-yl]but-1-enyl]phenyl]acetate?

The InChIKey is OZZUJXXLBQMMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO4/c1-29-22-13-11-21(12-14-22)25(28)23-10-6-16-26(23)15-4-3-7-19-8-5-9-20(17-19)18-24(27)30-2/h3,5-14,16-17H,4,15,18H2,1-2H3.

What are the key properties of Methyl 2-[3-[4-[2-(4-methoxybenzoyl)pyrrol-1-yl]but-1-enyl]phenyl]acetate?

Methyl 2-[3-[4-[2-(4-methoxybenzoyl)pyrrol-1-yl]but-1-enyl]phenyl]acetate has a molecular weight of 403.48 g/mol, XLogP of 4.55, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 2-[3-[4-[2-(4-methoxybenzoyl)pyrrol-1-yl]but-1-enyl]phenyl]acetate is sourced from PubChem (CID 90909020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 90909020 — identifiers, structure, computed properties (public domain)

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