3-(3-methoxy-3-oxopropyl)-2-methyl-4-[(4-methyl-3-propyl-1H-pyrrol-2-yl)methyl]cyclopenta-1,3-diene-1-carboxylic acid

C20H27NO4 — CID 58555016

IUPAC3-(3-methoxy-3-oxopropyl)-2-methyl-4-[(4-methyl-3-propyl-1H-pyrrol-2-yl)methyl]cyclopenta-1,3-diene-1-carboxylic acid
SMILESCCCc1c(C)c[nH]c1CC1=C(CCC(=O)OC)C(C)=C(C(=O)O)C1
InChIInChI=1S/C20H27NO4/c1-5-6-15-12(2)11-21-18(15)10-14-9-17(20(23)24)13(3)16(14)7-8-19(22)25-4/h11,21H,5-10H2,1-4H3,(H,23,24)
InChIKeyAAUHIMPCIJHENQ-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.87
Rot. Bonds8

About 3-(3-methoxy-3-oxopropyl)-2-methyl-4-[(4-methyl-3-propyl-1H-pyrrol-2-yl)methyl]cyclopenta-1,3-diene-1-carboxylic acid

3-(3-methoxy-3-oxopropyl)-2-methyl-4-[(4-methyl-3-propyl-1H-pyrrol-2-yl)methyl]cyclopenta-1,3-diene-1-carboxylic acid (PubChem CID 58555016) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is 3-(3-methoxy-3-oxopropyl)-2-methyl-4-[(4-methyl-3-propyl-1H-pyrrol-2-yl)methyl]cyclopenta-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name3-(3-methoxy-3-oxopropyl)-2-methyl-4-[(4-methyl-3-propyl-1H-pyrrol-2-yl)methyl]cyclopenta-1,3-diene-1-carboxylic acid
PubChem CID58555016
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name3-(3-methoxy-3-oxopropyl)-2-methyl-4-[(4-methyl-3-propyl-1H-pyrrol-2-yl)methyl]cyclopenta-1,3-diene-1-carboxylic acid
SMILESCCCc1c(C)c[nH]c1CC1=C(CCC(=O)OC)C(C)=C(C(=O)O)C1
InChIInChI=1S/C20H27NO4/c1-5-6-15-12(2)11-21-18(15)10-14-9-17(20(23)24)13(3)16(14)7-8-19(22)25-4/h11,21H,5-10H2,1-4H3,(H,23,24)
InChIKeyAAUHIMPCIJHENQ-UHFFFAOYSA-N
XLogP3.87
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-3-oxopropyl)-2-methyl-4-[(4-methyl-3-propyl-1H-pyrrol-2-yl)methyl]cyclopenta-1,3-diene-1-carboxylic acid?
The IUPAC name of 3-(3-methoxy-3-oxopropyl)-2-methyl-4-[(4-methyl-3-propyl-1H-pyrrol-2-yl)methyl]cyclopenta-1,3-diene-1-carboxylic acid (CID 58555016) is 3-(3-methoxy-3-oxopropyl)-2-methyl-4-[(4-methyl-3-propyl-1H-pyrrol-2-yl)methyl]cyclopenta-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 3-(3-methoxy-3-oxopropyl)-2-methyl-4-[(4-methyl-3-propyl-1H-pyrrol-2-yl)methyl]cyclopenta-1,3-diene-1-carboxylic acid?
The canonical SMILES for 3-(3-methoxy-3-oxopropyl)-2-methyl-4-[(4-methyl-3-propyl-1H-pyrrol-2-yl)methyl]cyclopenta-1,3-diene-1-carboxylic acid is CCCc1c(C)c[nH]c1CC1=C(CCC(=O)OC)C(C)=C(C(=O)O)C1.
What is the InChIKey of 3-(3-methoxy-3-oxopropyl)-2-methyl-4-[(4-methyl-3-propyl-1H-pyrrol-2-yl)methyl]cyclopenta-1,3-diene-1-carboxylic acid?
The InChIKey is AAUHIMPCIJHENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c1-5-6-15-12(2)11-21-18(15)10-14-9-17(20(23)24)13(3)16(14)7-8-19(22)25-4/h11,21H,5-10H2,1-4H3,(H,23,24).
What are the key properties of 3-(3-methoxy-3-oxopropyl)-2-methyl-4-[(4-methyl-3-propyl-1H-pyrrol-2-yl)methyl]cyclopenta-1,3-diene-1-carboxylic acid?
3-(3-methoxy-3-oxopropyl)-2-methyl-4-[(4-methyl-3-propyl-1H-pyrrol-2-yl)methyl]cyclopenta-1,3-diene-1-carboxylic acid has a molecular weight of 345.44 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-3-oxopropyl)-2-methyl-4-[(4-methyl-3-propyl-1H-pyrrol-2-yl)methyl]cyclopenta-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 58555016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).