(2S)-1-benzyl-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one

C30H25NO5 — CID 27304529

IUPAC(2S)-1-benzyl-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one
SMILESCc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccccc3)[C@H]2c2cccc(OCc3ccccc3)c2)o1
InChIInChI=1S/C30H25NO5/c1-20-15-16-25(36-20)28(32)26-27(31(30(34)29(26)33)18-21-9-4-2-5-10-21)23-13-8-14-24(17-23)35-19-22-11-6-3-7-12-22/h2-17,27,33H,18-19H2,1H3/t27-/m0/s1
InChIKeyYTKJQWFIPSEXSH-MHZLTWQESA-N
MW479.53 g/mol
LogP5.95
Rot. Bonds8

About (2S)-1-benzyl-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one

(2S)-1-benzyl-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one (PubChem CID 27304529) has the molecular formula C30H25NO5 and a molecular weight of 479.53 g/mol. Its IUPAC name is (2S)-1-benzyl-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-1-benzyl-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one
PubChem CID27304529
Molecular FormulaC30H25NO5
Molecular Weight479.53 g/mol
Exact Mass479.17
IUPAC Name(2S)-1-benzyl-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one
SMILESCc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccccc3)[C@H]2c2cccc(OCc3ccccc3)c2)o1
InChIInChI=1S/C30H25NO5/c1-20-15-16-25(36-20)28(32)26-27(31(30(34)29(26)33)18-21-9-4-2-5-10-21)23-13-8-14-24(17-23)35-19-22-11-6-3-7-12-22/h2-17,27,33H,18-19H2,1H3/t27-/m0/s1
InChIKeyYTKJQWFIPSEXSH-MHZLTWQESA-N
XLogP5.95
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.53
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one
CID 1236593
1-benzyl-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3425459
1-benzyl-4-hydroxy-2-(3-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3368444
(2S)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 27305294
(2R)-4-hydroxy-2-(3-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 27305292
4-hydroxy-2-(3-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one;hydrochloride
CID 163330386
(2S)-2-(3-butoxyphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 9498438
2-(3-ethoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3421860
(2S)-4-hydroxy-2-(3-phenylmethoxyphenyl)-1-(pyridin-4-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 40616279
1-benzyl-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3387017
(2R)-1-[2-(dimethylamino)ethyl]-2-(3-ethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 7274659
1-benzyl-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 3387018

Frequently Asked Questions

What is the IUPAC name of (2S)-1-benzyl-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of (2S)-1-benzyl-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one (CID 27304529) is (2S)-1-benzyl-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-1-benzyl-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for (2S)-1-benzyl-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one is Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccccc3)[C@H]2c2cccc(OCc3ccccc3)c2)o1.
What is the InChIKey of (2S)-1-benzyl-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one?
The InChIKey is YTKJQWFIPSEXSH-MHZLTWQESA-N. The full InChI is InChI=1S/C30H25NO5/c1-20-15-16-25(36-20)28(32)26-27(31(30(34)29(26)33)18-21-9-4-2-5-10-21)23-13-8-14-24(17-23)35-19-22-11-6-3-7-12-22/h2-17,27,33H,18-19H2,1H3/t27-/m0/s1.
What are the key properties of (2S)-1-benzyl-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one?
(2S)-1-benzyl-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 479.53 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-benzyl-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 27304529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).