1-[2-[3-(hydroxymethyl)-4,5-dimethoxybenzoyl]-4-(1H-pyrrol-2-yl)phenyl]propan-2-one

C23H23NO5 — CID 90692844

IUPAC1-[2-[3-(hydroxymethyl)-4,5-dimethoxybenzoyl]-4-(1H-pyrrol-2-yl)phenyl]propan-2-one
SMILESCOc1cc(C(=O)c2cc(-c3ccc[nH]3)ccc2CC(C)=O)cc(CO)c1OC
InChIInChI=1S/C23H23NO5/c1-14(26)9-15-6-7-16(20-5-4-8-24-20)11-19(15)22(27)17-10-18(13-25)23(29-3)21(12-17)28-2/h4-8,10-12,24-25H,9,13H2,1-3H3
InChIKeyPOKKRHUZHTVTNJ-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.55
Rot. Bonds8

About 1-[2-[3-(hydroxymethyl)-4,5-dimethoxybenzoyl]-4-(1H-pyrrol-2-yl)phenyl]propan-2-one

1-[2-[3-(hydroxymethyl)-4,5-dimethoxybenzoyl]-4-(1H-pyrrol-2-yl)phenyl]propan-2-one (PubChem CID 90692844) has the molecular formula C23H23NO5 and a molecular weight of 393.44 g/mol. Its IUPAC name is 1-[2-[3-(hydroxymethyl)-4,5-dimethoxybenzoyl]-4-(1H-pyrrol-2-yl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[2-[3-(hydroxymethyl)-4,5-dimethoxybenzoyl]-4-(1H-pyrrol-2-yl)phenyl]propan-2-one
PubChem CID90692844
Molecular FormulaC23H23NO5
Molecular Weight393.44 g/mol
Exact Mass393.16
IUPAC Name1-[2-[3-(hydroxymethyl)-4,5-dimethoxybenzoyl]-4-(1H-pyrrol-2-yl)phenyl]propan-2-one
SMILESCOc1cc(C(=O)c2cc(-c3ccc[nH]3)ccc2CC(C)=O)cc(CO)c1OC
InChIInChI=1S/C23H23NO5/c1-14(26)9-15-6-7-16(20-5-4-8-24-20)11-19(15)22(27)17-10-18(13-25)23(29-3)21(12-17)28-2/h4-8,10-12,24-25H,9,13H2,1-3H3
InChIKeyPOKKRHUZHTVTNJ-UHFFFAOYSA-N
XLogP3.55
TPSA88.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(hydroxymethyl)-4,5-dimethoxybenzoyl]-4-(1H-pyrrol-2-yl)phenyl]propan-2-one?
The IUPAC name of 1-[2-[3-(hydroxymethyl)-4,5-dimethoxybenzoyl]-4-(1H-pyrrol-2-yl)phenyl]propan-2-one (CID 90692844) is 1-[2-[3-(hydroxymethyl)-4,5-dimethoxybenzoyl]-4-(1H-pyrrol-2-yl)phenyl]propan-2-one.
What is the SMILES notation for 1-[2-[3-(hydroxymethyl)-4,5-dimethoxybenzoyl]-4-(1H-pyrrol-2-yl)phenyl]propan-2-one?
The canonical SMILES for 1-[2-[3-(hydroxymethyl)-4,5-dimethoxybenzoyl]-4-(1H-pyrrol-2-yl)phenyl]propan-2-one is COc1cc(C(=O)c2cc(-c3ccc[nH]3)ccc2CC(C)=O)cc(CO)c1OC.
What is the InChIKey of 1-[2-[3-(hydroxymethyl)-4,5-dimethoxybenzoyl]-4-(1H-pyrrol-2-yl)phenyl]propan-2-one?
The InChIKey is POKKRHUZHTVTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO5/c1-14(26)9-15-6-7-16(20-5-4-8-24-20)11-19(15)22(27)17-10-18(13-25)23(29-3)21(12-17)28-2/h4-8,10-12,24-25H,9,13H2,1-3H3.
What are the key properties of 1-[2-[3-(hydroxymethyl)-4,5-dimethoxybenzoyl]-4-(1H-pyrrol-2-yl)phenyl]propan-2-one?
1-[2-[3-(hydroxymethyl)-4,5-dimethoxybenzoyl]-4-(1H-pyrrol-2-yl)phenyl]propan-2-one has a molecular weight of 393.44 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(hydroxymethyl)-4,5-dimethoxybenzoyl]-4-(1H-pyrrol-2-yl)phenyl]propan-2-one is sourced from PubChem (CID 90692844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).