3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxy-3-phenylmethoxyphenyl)-1-propyl-2H-pyrrol-5-one

C30H26BrNO6 — CID 108703476

IUPAC3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxy-3-phenylmethoxyphenyl)-1-propyl-2H-pyrrol-5-one
SMILESCCCN1C(=O)C(O)=C(C(=O)c2cc3cc(Br)ccc3o2)C1c1ccc(OC)c(OCc2ccccc2)c1
InChIInChI=1S/C30H26BrNO6/c1-3-13-32-27(19-9-11-23(36-2)24(15-19)37-17-18-7-5-4-6-8-18)26(29(34)30(32)35)28(33)25-16-20-14-21(31)10-12-22(20)38-25/h4-12,14-16,27,34H,3,13,17H2,1-2H3
InChIKeyAWZFOEPRRKNJBU-UHFFFAOYSA-N
MW576.44 g/mol
LogP6.77
Rot. Bonds9

About 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxy-3-phenylmethoxyphenyl)-1-propyl-2H-pyrrol-5-one

3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxy-3-phenylmethoxyphenyl)-1-propyl-2H-pyrrol-5-one (PubChem CID 108703476) has the molecular formula C30H26BrNO6 and a molecular weight of 576.44 g/mol. Its IUPAC name is 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxy-3-phenylmethoxyphenyl)-1-propyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxy-3-phenylmethoxyphenyl)-1-propyl-2H-pyrrol-5-one
PubChem CID108703476
Molecular FormulaC30H26BrNO6
Molecular Weight576.44 g/mol
Exact Mass575.09
IUPAC Name3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxy-3-phenylmethoxyphenyl)-1-propyl-2H-pyrrol-5-one
SMILESCCCN1C(=O)C(O)=C(C(=O)c2cc3cc(Br)ccc3o2)C1c1ccc(OC)c(OCc2ccccc2)c1
InChIInChI=1S/C30H26BrNO6/c1-3-13-32-27(19-9-11-23(36-2)24(15-19)37-17-18-7-5-4-6-8-18)26(29(34)30(32)35)28(33)25-16-20-14-21(31)10-12-22(20)38-25/h4-12,14-16,27,34H,3,13,17H2,1-2H3
InChIKeyAWZFOEPRRKNJBU-UHFFFAOYSA-N
XLogP6.77
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.44
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxy-3-phenylmethoxyphenyl)-1-propyl-2H-pyrrol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(5-bromo-1-benzofuran-2-carbonyl)-1-butyl-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2H-pyrrol-5-one
CID 108664016
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 108663929
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-propyl-2H-pyrrol-5-one
CID 108620138
4-hydroxy-2-(4-methoxy-3-phenylmethoxyphenyl)-1-propyl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108703400
3-(5-bromo-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 108585299
3-(5-bromo-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-propyl-2H-pyrrol-5-one
CID 108615907
3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxy-4-pentoxyphenyl)-1-(2-phenylethyl)-2H-pyrrol-5-one
CID 4582816
4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-3-propanoyl-1-propyl-2H-pyrrol-5-one
CID 108703194
3-(5-bromo-1-benzofuran-2-carbonyl)-2-[4-(diethylamino)phenyl]-4-hydroxy-1-propyl-2H-pyrrol-5-one
CID 108618224
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-phenyl-2H-pyrrol-5-one
CID 108640305
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-naphthalen-1-yl-1-propyl-2H-pyrrol-5-one
CID 108637554
2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 4866309

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxy-3-phenylmethoxyphenyl)-1-propyl-2H-pyrrol-5-one?
The IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxy-3-phenylmethoxyphenyl)-1-propyl-2H-pyrrol-5-one (CID 108703476) is 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxy-3-phenylmethoxyphenyl)-1-propyl-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxy-3-phenylmethoxyphenyl)-1-propyl-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxy-3-phenylmethoxyphenyl)-1-propyl-2H-pyrrol-5-one is CCCN1C(=O)C(O)=C(C(=O)c2cc3cc(Br)ccc3o2)C1c1ccc(OC)c(OCc2ccccc2)c1.
What is the InChIKey of 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxy-3-phenylmethoxyphenyl)-1-propyl-2H-pyrrol-5-one?
The InChIKey is AWZFOEPRRKNJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26BrNO6/c1-3-13-32-27(19-9-11-23(36-2)24(15-19)37-17-18-7-5-4-6-8-18)26(29(34)30(32)35)28(33)25-16-20-14-21(31)10-12-22(20)38-25/h4-12,14-16,27,34H,3,13,17H2,1-2H3.
What are the key properties of 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxy-3-phenylmethoxyphenyl)-1-propyl-2H-pyrrol-5-one?
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxy-3-phenylmethoxyphenyl)-1-propyl-2H-pyrrol-5-one has a molecular weight of 576.44 g/mol, XLogP of 6.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxy-3-phenylmethoxyphenyl)-1-propyl-2H-pyrrol-5-one is sourced from PubChem (CID 108703476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).