(2S)-3-(furan-2-carbonyl)-4-hydroxy-1-(2-hydroxyethyl)-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-2H-pyrrol-5-one

C23H27NO7 — CID 40921277

IUPAC(2S)-3-(furan-2-carbonyl)-4-hydroxy-1-(2-hydroxyethyl)-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-2H-pyrrol-5-one
SMILESCOc1cc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCO)ccc1OCCC(C)C
InChIInChI=1S/C23H27NO7/c1-14(2)8-12-31-16-7-6-15(13-18(16)29-3)20-19(21(26)17-5-4-11-30-17)22(27)23(28)24(20)9-10-25/h4-7,11,13-14,20,25,27H,8-10,12H2,1-3H3/t20-/m0/s1
InChIKeyXEKWNNIQRZJLGW-FQEVSTJZSA-N
MW429.47 g/mol
LogP3.28
Rot. Bonds10

About (2S)-3-(furan-2-carbonyl)-4-hydroxy-1-(2-hydroxyethyl)-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-2H-pyrrol-5-one

(2S)-3-(furan-2-carbonyl)-4-hydroxy-1-(2-hydroxyethyl)-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-2H-pyrrol-5-one (PubChem CID 40921277) has the molecular formula C23H27NO7 and a molecular weight of 429.47 g/mol. Its IUPAC name is (2S)-3-(furan-2-carbonyl)-4-hydroxy-1-(2-hydroxyethyl)-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-3-(furan-2-carbonyl)-4-hydroxy-1-(2-hydroxyethyl)-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-2H-pyrrol-5-one
PubChem CID40921277
Molecular FormulaC23H27NO7
Molecular Weight429.47 g/mol
Exact Mass429.18
IUPAC Name(2S)-3-(furan-2-carbonyl)-4-hydroxy-1-(2-hydroxyethyl)-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-2H-pyrrol-5-one
SMILESCOc1cc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCO)ccc1OCCC(C)C
InChIInChI=1S/C23H27NO7/c1-14(2)8-12-31-16-7-6-15(13-18(16)29-3)20-19(21(26)17-5-4-11-30-17)22(27)23(28)24(20)9-10-25/h4-7,11,13-14,20,25,27H,8-10,12H2,1-3H3/t20-/m0/s1
InChIKeyXEKWNNIQRZJLGW-FQEVSTJZSA-N
XLogP3.28
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(diethylamino)ethyl]-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 3402563
2-(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 4244716
1-[3-(diethylamino)propyl]-3-(furan-2-carbonyl)-4-hydroxy-2-(3-methoxy-4-propoxyphenyl)-2H-pyrrol-5-one
CID 3440067
(2R)-2-(4-butoxy-3-methoxyphenyl)-3-(furan-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2H-pyrrol-5-one
CID 27308311
3-(furan-2-carbonyl)-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-1-(2-propan-2-yloxyethyl)-2H-pyrrol-5-one
CID 108611433
(2R)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one
CID 40920620
(2R)-2-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 1322015
2-(3-ethoxy-4-methoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
CID 108615487
3-(furan-2-carbonyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(3-methoxy-4-propoxyphenyl)-2H-pyrrol-5-one
CID 4637842
(2R)-1-[2-(dimethylamino)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-2H-pyrrol-5-one
CID 1296989
3-(1-benzofuran-2-carbonyl)-1-benzyl-4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-2H-pyrrol-5-one
CID 3321948
1-benzyl-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-2H-pyrrol-5-one
CID 4861962

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(furan-2-carbonyl)-4-hydroxy-1-(2-hydroxyethyl)-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-2H-pyrrol-5-one?
The IUPAC name of (2S)-3-(furan-2-carbonyl)-4-hydroxy-1-(2-hydroxyethyl)-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-2H-pyrrol-5-one (CID 40921277) is (2S)-3-(furan-2-carbonyl)-4-hydroxy-1-(2-hydroxyethyl)-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-3-(furan-2-carbonyl)-4-hydroxy-1-(2-hydroxyethyl)-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-2H-pyrrol-5-one?
The canonical SMILES for (2S)-3-(furan-2-carbonyl)-4-hydroxy-1-(2-hydroxyethyl)-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-2H-pyrrol-5-one is COc1cc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCO)ccc1OCCC(C)C.
What is the InChIKey of (2S)-3-(furan-2-carbonyl)-4-hydroxy-1-(2-hydroxyethyl)-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-2H-pyrrol-5-one?
The InChIKey is XEKWNNIQRZJLGW-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H27NO7/c1-14(2)8-12-31-16-7-6-15(13-18(16)29-3)20-19(21(26)17-5-4-11-30-17)22(27)23(28)24(20)9-10-25/h4-7,11,13-14,20,25,27H,8-10,12H2,1-3H3/t20-/m0/s1.
What are the key properties of (2S)-3-(furan-2-carbonyl)-4-hydroxy-1-(2-hydroxyethyl)-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-2H-pyrrol-5-one?
(2S)-3-(furan-2-carbonyl)-4-hydroxy-1-(2-hydroxyethyl)-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-2H-pyrrol-5-one has a molecular weight of 429.47 g/mol, XLogP of 3.28, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(furan-2-carbonyl)-4-hydroxy-1-(2-hydroxyethyl)-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-2H-pyrrol-5-one is sourced from PubChem (CID 40921277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).