3-(4-hydroxy-3-methoxyphenyl)-1-(2-propan-2-yl-2,5-dihydropyrrol-1-yl)propan-1-one

C17H23NO3 — CID 137344191

IUPAC3-(4-hydroxy-3-methoxyphenyl)-1-(2-propan-2-yl-2,5-dihydropyrrol-1-yl)propan-1-one
SMILESCOc1cc(CCC(=O)N2CC=CC2C(C)C)ccc1O
InChIInChI=1S/C17H23NO3/c1-12(2)14-5-4-10-18(14)17(20)9-7-13-6-8-15(19)16(11-13)21-3/h4-6,8,11-12,14,19H,7,9-10H2,1-3H3
InChIKeyYXDFKMSVEFXHKR-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.76
Rot. Bonds5

About 3-(4-hydroxy-3-methoxyphenyl)-1-(2-propan-2-yl-2,5-dihydropyrrol-1-yl)propan-1-one

3-(4-hydroxy-3-methoxyphenyl)-1-(2-propan-2-yl-2,5-dihydropyrrol-1-yl)propan-1-one (PubChem CID 137344191) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-(4-hydroxy-3-methoxyphenyl)-1-(2-propan-2-yl-2,5-dihydropyrrol-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-hydroxy-3-methoxyphenyl)-1-(2-propan-2-yl-2,5-dihydropyrrol-1-yl)propan-1-one
PubChem CID137344191
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name3-(4-hydroxy-3-methoxyphenyl)-1-(2-propan-2-yl-2,5-dihydropyrrol-1-yl)propan-1-one
SMILESCOc1cc(CCC(=O)N2CC=CC2C(C)C)ccc1O
InChIInChI=1S/C17H23NO3/c1-12(2)14-5-4-10-18(14)17(20)9-7-13-6-8-15(19)16(11-13)21-3/h4-6,8,11-12,14,19H,7,9-10H2,1-3H3
InChIKeyYXDFKMSVEFXHKR-UHFFFAOYSA-N
XLogP2.76
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 175936648
CID 175936648
magnesium bis(3-(4-hydroxy-3-methoxyphenyl)propanoate)
CID 154644614
1-(4-hydroxy-3-methoxyphenyl)-4,4-dimethylpentan-3-one
CID 71334151
ethane;1-(4-hydroxy-3-methoxyphenyl)pentan-3-one
CID 154645810
methyl 5-(4-hydroxy-3-methoxyphenyl)-2-[3-(4-hydroxy-3-methoxyphenyl)propanoyl]-3-oxopentanoate
CID 134337029
N-[2-(dimethylamino)ethyl]-3-(4-hydroxy-3-methoxyphenyl)propanamide
CID 11960435
(2-oxopyrrolidin-1-yl) 3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 163444275
5-(4-hydroxy-3-methoxyphenyl)pentanamide
CID 66838422
(Z)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
CID 91715816
(E)-1-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
CID 10130870
[(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[3-(4-hydroxy-3-methoxyphenyl)propanoyloxy]butyl] 3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 57393829
(E)-1-(3,4-dihydroxyphenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-1-en-3-one
CID 71681706

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-3-methoxyphenyl)-1-(2-propan-2-yl-2,5-dihydropyrrol-1-yl)propan-1-one?
The IUPAC name of 3-(4-hydroxy-3-methoxyphenyl)-1-(2-propan-2-yl-2,5-dihydropyrrol-1-yl)propan-1-one (CID 137344191) is 3-(4-hydroxy-3-methoxyphenyl)-1-(2-propan-2-yl-2,5-dihydropyrrol-1-yl)propan-1-one.
What is the SMILES notation for 3-(4-hydroxy-3-methoxyphenyl)-1-(2-propan-2-yl-2,5-dihydropyrrol-1-yl)propan-1-one?
The canonical SMILES for 3-(4-hydroxy-3-methoxyphenyl)-1-(2-propan-2-yl-2,5-dihydropyrrol-1-yl)propan-1-one is COc1cc(CCC(=O)N2CC=CC2C(C)C)ccc1O.
What is the InChIKey of 3-(4-hydroxy-3-methoxyphenyl)-1-(2-propan-2-yl-2,5-dihydropyrrol-1-yl)propan-1-one?
The InChIKey is YXDFKMSVEFXHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-12(2)14-5-4-10-18(14)17(20)9-7-13-6-8-15(19)16(11-13)21-3/h4-6,8,11-12,14,19H,7,9-10H2,1-3H3.
What are the key properties of 3-(4-hydroxy-3-methoxyphenyl)-1-(2-propan-2-yl-2,5-dihydropyrrol-1-yl)propan-1-one?
3-(4-hydroxy-3-methoxyphenyl)-1-(2-propan-2-yl-2,5-dihydropyrrol-1-yl)propan-1-one has a molecular weight of 289.38 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-3-methoxyphenyl)-1-(2-propan-2-yl-2,5-dihydropyrrol-1-yl)propan-1-one is sourced from PubChem (CID 137344191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).