(2S)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one

C27H24BrN3O7 — CID 1289058

IUPAC(2S)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
SMILESCOc1cc([C@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCCn2ccnc2)cc(Br)c1O
InChIInChI=1S/C27H24BrN3O7/c1-36-18-6-3-5-15-12-20(38-26(15)18)24(33)21-22(16-11-17(28)23(32)19(13-16)37-2)31(27(35)25(21)34)9-4-8-30-10-7-29-14-30/h3,5-7,10-14,22,32,34H,4,8-9H2,1-2H3/t22-/m0/s1
InChIKeyFVNHPCBKQTTXFH-QFIPXVFZSA-N
MW582.41 g/mol
LogP4.78
Rot. Bonds9

About (2S)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one

(2S)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 1289058) has the molecular formula C27H24BrN3O7 and a molecular weight of 582.41 g/mol. Its IUPAC name is (2S)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
PubChem CID1289058
Molecular FormulaC27H24BrN3O7
Molecular Weight582.41 g/mol
Exact Mass581.08
IUPAC Name(2S)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
SMILESCOc1cc([C@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCCn2ccnc2)cc(Br)c1O
InChIInChI=1S/C27H24BrN3O7/c1-36-18-6-3-5-15-12-20(38-26(15)18)24(33)21-22(16-11-17(28)23(32)19(13-16)37-2)31(27(35)25(21)34)9-4-8-30-10-7-29-14-30/h3,5-7,10-14,22,32,34H,4,8-9H2,1-2H3/t22-/m0/s1
InChIKeyFVNHPCBKQTTXFH-QFIPXVFZSA-N
XLogP4.78
TPSA127.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.41
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one with MolForge

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Related Compounds

4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 4864953
2-(3,4-diethoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 4864974
4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-phenoxyphenyl)-2H-pyrrol-5-one
CID 4864952
2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 4866205
2-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-phenylethyl)-2H-pyrrol-5-one
CID 4730207
1-butyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 44865236
(2S)-1-[2-(diethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-pyridin-4-yl-2H-pyrrol-5-one
CID 28748115
(2R)-3-(1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one
CID 1033510
2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 4866278
4-hydroxy-2-(4-hydroxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-pentyl-2H-pyrrol-5-one
CID 108617889
1-[3-(diethylamino)propyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 3474986
4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-phenyl-1-(2-phenylethyl)-2H-pyrrol-5-one
CID 4730179

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of (2S)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one (CID 1289058) is (2S)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for (2S)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one is COc1cc([C@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCCn2ccnc2)cc(Br)c1O.
What is the InChIKey of (2S)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is FVNHPCBKQTTXFH-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H24BrN3O7/c1-36-18-6-3-5-15-12-20(38-26(15)18)24(33)21-22(16-11-17(28)23(32)19(13-16)37-2)31(27(35)25(21)34)9-4-8-30-10-7-29-14-30/h3,5-7,10-14,22,32,34H,4,8-9H2,1-2H3/t22-/m0/s1.
What are the key properties of (2S)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?
(2S)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 582.41 g/mol, XLogP of 4.78, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 1289058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).