[2-(1,2-dihydroxyethyl)-5-(1H-pyrrol-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone

C22H23NO6 — CID 90951672

IUPAC[2-(1,2-dihydroxyethyl)-5-(1H-pyrrol-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2cc(-c3ccc[nH]3)ccc2C(O)CO)cc(OC)c1OC
InChIInChI=1S/C22H23NO6/c1-27-19-10-14(11-20(28-2)22(19)29-3)21(26)16-9-13(17-5-4-8-23-17)6-7-15(16)18(25)12-24/h4-11,18,23-25H,12H2,1-3H3
InChIKeyDMLFWZDMPIHUDX-UHFFFAOYSA-N
MW397.43 g/mol
LogP2.96
Rot. Bonds8

About [2-(1,2-dihydroxyethyl)-5-(1H-pyrrol-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone

[2-(1,2-dihydroxyethyl)-5-(1H-pyrrol-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 90951672) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is [2-(1,2-dihydroxyethyl)-5-(1H-pyrrol-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[2-(1,2-dihydroxyethyl)-5-(1H-pyrrol-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID90951672
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Name[2-(1,2-dihydroxyethyl)-5-(1H-pyrrol-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2cc(-c3ccc[nH]3)ccc2C(O)CO)cc(OC)c1OC
InChIInChI=1S/C22H23NO6/c1-27-19-10-14(11-20(28-2)22(19)29-3)21(26)16-9-13(17-5-4-8-23-17)6-7-15(16)18(25)12-24/h4-11,18,23-25H,12H2,1-3H3
InChIKeyDMLFWZDMPIHUDX-UHFFFAOYSA-N
XLogP2.96
TPSA101.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[2-pyridin-4-yl-5-(1H-pyrrol-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
CID 91140675
[4-phenyl-1-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 155525980
[7-(1,2-dihydroxyethyl)-6-methoxy-2H-indazol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 170857829
[4-(4-methylphenyl)-1-phenylpyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 171357621
(2-amino-5-pyrimidin-5-ylphenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 25064338
(3-phenylphenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 53364048
[4-(4-chlorophenyl)-1-phenylpyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 155565588
N-[4-pyridin-2-yl-2-(3,4,5-trimethoxybenzoyl)phenyl]acetamide
CID 25066423
(2,4-dihydroxyphenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 18004169
(5-amino-1H-pyrazol-4-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 14674009
[3-(1-hydroxyethyl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
CID 174357857
N'-(2-ethoxybenzoyl)-3,4,5-trimethoxybenzohydrazide
CID 4926525

Frequently Asked Questions

What is the IUPAC name of [2-(1,2-dihydroxyethyl)-5-(1H-pyrrol-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [2-(1,2-dihydroxyethyl)-5-(1H-pyrrol-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone (CID 90951672) is [2-(1,2-dihydroxyethyl)-5-(1H-pyrrol-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [2-(1,2-dihydroxyethyl)-5-(1H-pyrrol-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [2-(1,2-dihydroxyethyl)-5-(1H-pyrrol-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)c2cc(-c3ccc[nH]3)ccc2C(O)CO)cc(OC)c1OC.
What is the InChIKey of [2-(1,2-dihydroxyethyl)-5-(1H-pyrrol-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is DMLFWZDMPIHUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO6/c1-27-19-10-14(11-20(28-2)22(19)29-3)21(26)16-9-13(17-5-4-8-23-17)6-7-15(16)18(25)12-24/h4-11,18,23-25H,12H2,1-3H3.
What are the key properties of [2-(1,2-dihydroxyethyl)-5-(1H-pyrrol-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone?
[2-(1,2-dihydroxyethyl)-5-(1H-pyrrol-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 397.43 g/mol, XLogP of 2.96, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,2-dihydroxyethyl)-5-(1H-pyrrol-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 90951672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).