3-[1-difluoroboranyl-5-[(Z)-[5-(4-methoxyphenyl)pyrrol-2-ylidene]methyl]-2,4-dimethylpyrrol-3-yl]-2-(2,5-dioxopyrrolidin-1-yl)propanoic acid

C25H24BF2N3O5 — CID 175703318

IUPAC3-[1-difluoroboranyl-5-[(Z)-[5-(4-methoxyphenyl)pyrrol-2-ylidene]methyl]-2,4-dimethylpyrrol-3-yl]-2-(2,5-dioxopyrrolidin-1-yl)propanoic acid
SMILESCOc1ccc(C2=N/C(=C\c3c(C)c(CC(C(=O)O)N4C(=O)CCC4=O)c(C)n3B(F)F)C=C2)cc1
InChIInChI=1S/C25H24BF2N3O5/c1-14-19(13-22(25(34)35)30-23(32)10-11-24(30)33)15(2)31(26(27)28)21(14)12-17-6-9-20(29-17)16-4-7-18(36-3)8-5-16/h4-9,12,22H,10-11,13H2,1-3H3,(H,34,35)/b17-12-
InChIKeyLOEJZLZWSDIESF-ATVHPVEESA-N
MW495.29 g/mol
LogP3.43
Rot. Bonds8

About 3-[1-difluoroboranyl-5-[(Z)-[5-(4-methoxyphenyl)pyrrol-2-ylidene]methyl]-2,4-dimethylpyrrol-3-yl]-2-(2,5-dioxopyrrolidin-1-yl)propanoic acid

3-[1-difluoroboranyl-5-[(Z)-[5-(4-methoxyphenyl)pyrrol-2-ylidene]methyl]-2,4-dimethylpyrrol-3-yl]-2-(2,5-dioxopyrrolidin-1-yl)propanoic acid (PubChem CID 175703318) has the molecular formula C25H24BF2N3O5 and a molecular weight of 495.29 g/mol. Its IUPAC name is 3-[1-difluoroboranyl-5-[(Z)-[5-(4-methoxyphenyl)pyrrol-2-ylidene]methyl]-2,4-dimethylpyrrol-3-yl]-2-(2,5-dioxopyrrolidin-1-yl)propanoic acid.

Molecular Properties

Compound Name3-[1-difluoroboranyl-5-[(Z)-[5-(4-methoxyphenyl)pyrrol-2-ylidene]methyl]-2,4-dimethylpyrrol-3-yl]-2-(2,5-dioxopyrrolidin-1-yl)propanoic acid
PubChem CID175703318
Molecular FormulaC25H24BF2N3O5
Molecular Weight495.29 g/mol
Exact Mass495.18
IUPAC Name3-[1-difluoroboranyl-5-[(Z)-[5-(4-methoxyphenyl)pyrrol-2-ylidene]methyl]-2,4-dimethylpyrrol-3-yl]-2-(2,5-dioxopyrrolidin-1-yl)propanoic acid
SMILESCOc1ccc(C2=N/C(=C\c3c(C)c(CC(C(=O)O)N4C(=O)CCC4=O)c(C)n3B(F)F)C=C2)cc1
InChIInChI=1S/C25H24BF2N3O5/c1-14-19(13-22(25(34)35)30-23(32)10-11-24(30)33)15(2)31(26(27)28)21(14)12-17-6-9-20(29-17)16-4-7-18(36-3)8-5-16/h4-9,12,22H,10-11,13H2,1-3H3,(H,34,35)/b17-12-
InChIKeyLOEJZLZWSDIESF-ATVHPVEESA-N
XLogP3.43
TPSA101.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.29
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[bis(carboxymethyl)amino]-6-[3-[1-difluoroboranyl-5-[(Z)-[5-(4-methoxyphenyl)pyrrol-2-ylidene]methyl]-2,4-dimethylpyrrol-3-yl]propanoylamino]hexanoic acid
CID 10439148
3-(4-methoxyphenyl)-2-piperidin-1-ylpropanoic acid
CID 82091210
2-(2,5-dioxopyrrolidin-1-yl)-3-(4-tributylstannylphenyl)propanoic acid
CID 19967726
naphthalen-2-yl (2S)-2-(2,7-dioxoazepan-1-yl)-3-phenylpropanoate
CID 22813489
4-[2-(4-methoxyphenyl)acetyl]-1-propan-2-yl-3H-quinoxalin-2-one
CID 110713507
N-benzyl-3-[3-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propanamide
CID 45107088
2-(3,5-dioxothiomorpholin-4-yl)-3-phenylpropanoic acid
CID 104570352
N-cyclopropyl-2-[3-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetamide
CID 15996433
(4-methoxyphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
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N-(4-methoxyphenyl)-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide
CID 945023
3-fluoro-2-(4-methoxyphenyl)propanoic acid
CID 20555403
N,1-bis(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 3-[1-difluoroboranyl-5-[(Z)-[5-(4-methoxyphenyl)pyrrol-2-ylidene]methyl]-2,4-dimethylpyrrol-3-yl]-2-(2,5-dioxopyrrolidin-1-yl)propanoic acid?
The IUPAC name of 3-[1-difluoroboranyl-5-[(Z)-[5-(4-methoxyphenyl)pyrrol-2-ylidene]methyl]-2,4-dimethylpyrrol-3-yl]-2-(2,5-dioxopyrrolidin-1-yl)propanoic acid (CID 175703318) is 3-[1-difluoroboranyl-5-[(Z)-[5-(4-methoxyphenyl)pyrrol-2-ylidene]methyl]-2,4-dimethylpyrrol-3-yl]-2-(2,5-dioxopyrrolidin-1-yl)propanoic acid.
What is the SMILES notation for 3-[1-difluoroboranyl-5-[(Z)-[5-(4-methoxyphenyl)pyrrol-2-ylidene]methyl]-2,4-dimethylpyrrol-3-yl]-2-(2,5-dioxopyrrolidin-1-yl)propanoic acid?
The canonical SMILES for 3-[1-difluoroboranyl-5-[(Z)-[5-(4-methoxyphenyl)pyrrol-2-ylidene]methyl]-2,4-dimethylpyrrol-3-yl]-2-(2,5-dioxopyrrolidin-1-yl)propanoic acid is COc1ccc(C2=N/C(=C\c3c(C)c(CC(C(=O)O)N4C(=O)CCC4=O)c(C)n3B(F)F)C=C2)cc1.
What is the InChIKey of 3-[1-difluoroboranyl-5-[(Z)-[5-(4-methoxyphenyl)pyrrol-2-ylidene]methyl]-2,4-dimethylpyrrol-3-yl]-2-(2,5-dioxopyrrolidin-1-yl)propanoic acid?
The InChIKey is LOEJZLZWSDIESF-ATVHPVEESA-N. The full InChI is InChI=1S/C25H24BF2N3O5/c1-14-19(13-22(25(34)35)30-23(32)10-11-24(30)33)15(2)31(26(27)28)21(14)12-17-6-9-20(29-17)16-4-7-18(36-3)8-5-16/h4-9,12,22H,10-11,13H2,1-3H3,(H,34,35)/b17-12-.
What are the key properties of 3-[1-difluoroboranyl-5-[(Z)-[5-(4-methoxyphenyl)pyrrol-2-ylidene]methyl]-2,4-dimethylpyrrol-3-yl]-2-(2,5-dioxopyrrolidin-1-yl)propanoic acid?
3-[1-difluoroboranyl-5-[(Z)-[5-(4-methoxyphenyl)pyrrol-2-ylidene]methyl]-2,4-dimethylpyrrol-3-yl]-2-(2,5-dioxopyrrolidin-1-yl)propanoic acid has a molecular weight of 495.29 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-difluoroboranyl-5-[(Z)-[5-(4-methoxyphenyl)pyrrol-2-ylidene]methyl]-2,4-dimethylpyrrol-3-yl]-2-(2,5-dioxopyrrolidin-1-yl)propanoic acid is sourced from PubChem (CID 175703318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).