2-[3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carbonyl]chromen-4-one

C21H19NO4 — CID 56753711

IUPAC2-[3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carbonyl]chromen-4-one
SMILESCc1ccccc1C1(O)CCN(C(=O)c2cc(=O)c3ccccc3o2)C1
InChIInChI=1S/C21H19NO4/c1-14-6-2-4-8-16(14)21(25)10-11-22(13-21)20(24)19-12-17(23)15-7-3-5-9-18(15)26-19/h2-9,12,25H,10-11,13H2,1H3
InChIKeyYNJAPNSPJJFQPP-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.84
Rot. Bonds2

About 2-[3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carbonyl]chromen-4-one

2-[3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carbonyl]chromen-4-one (PubChem CID 56753711) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is 2-[3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carbonyl]chromen-4-one.

Molecular Properties

Compound Name2-[3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carbonyl]chromen-4-one
PubChem CID56753711
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Name2-[3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carbonyl]chromen-4-one
SMILESCc1ccccc1C1(O)CCN(C(=O)c2cc(=O)c3ccccc3o2)C1
InChIInChI=1S/C21H19NO4/c1-14-6-2-4-8-16(14)21(25)10-11-22(13-21)20(24)19-12-17(23)15-7-3-5-9-18(15)26-19/h2-9,12,25H,10-11,13H2,1H3
InChIKeyYNJAPNSPJJFQPP-UHFFFAOYSA-N
XLogP2.84
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]chromen-4-one
CID 124949038
2-[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]chromen-4-one
CID 97122988
2-[(3R,4S)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]chromen-4-one
CID 133131947
[(3R)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone
CID 97123907
2-(4-methylpiperidine-1-carbonyl)chromen-4-one
CID 26773752
2-(thiomorpholine-4-carbonyl)chromen-4-one
CID 22107022
2-(3-amino-5-methylpiperidine-1-carbonyl)chromen-4-one
CID 79990732
2-[3-(1-aminoethyl)pyrrolidine-1-carbonyl]chromen-4-one
CID 115969507
[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-(2H-triazol-4-yl)methanone
CID 56890894
2-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]chromen-4-one
CID 115966240
2-[(3R,4R)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]chromen-4-one
CID 96512747
2-(8-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)chromen-4-one
CID 51074599

Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carbonyl]chromen-4-one?
The IUPAC name of 2-[3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carbonyl]chromen-4-one (CID 56753711) is 2-[3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carbonyl]chromen-4-one.
What is the SMILES notation for 2-[3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carbonyl]chromen-4-one?
The canonical SMILES for 2-[3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carbonyl]chromen-4-one is Cc1ccccc1C1(O)CCN(C(=O)c2cc(=O)c3ccccc3o2)C1.
What is the InChIKey of 2-[3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carbonyl]chromen-4-one?
The InChIKey is YNJAPNSPJJFQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4/c1-14-6-2-4-8-16(14)21(25)10-11-22(13-21)20(24)19-12-17(23)15-7-3-5-9-18(15)26-19/h2-9,12,25H,10-11,13H2,1H3.
What are the key properties of 2-[3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carbonyl]chromen-4-one?
2-[3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carbonyl]chromen-4-one has a molecular weight of 349.39 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carbonyl]chromen-4-one is sourced from PubChem (CID 56753711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).