benzyl 1-difluoroboranyl-5-[(Z)-(3,5-dimethyl-4-phenylmethoxycarbonylpyrrol-2-ylidene)-(4-hydroxy-2,6-dimethylphenyl)methyl]-2,4-dimethylpyrrole-3-carboxylate

C37H35BF2N2O5 — CID 155711241

IUPACbenzyl 1-difluoroboranyl-5-[(Z)-(3,5-dimethyl-4-phenylmethoxycarbonylpyrrol-2-ylidene)-(4-hydroxy-2,6-dimethylphenyl)methyl]-2,4-dimethylpyrrole-3-carboxylate
SMILESCC1=N/C(=C(/c2c(C)cc(O)cc2C)c2c(C)c(C(=O)OCc3ccccc3)c(C)n2B(F)F)C(C)=C1C(=O)OCc1ccccc1
InChIInChI=1S/C37H35BF2N2O5/c1-21-17-29(43)18-22(2)30(21)33(34-23(3)31(25(5)41-34)36(44)46-19-27-13-9-7-10-14-27)35-24(4)32(26(6)42(35)38(39)40)37(45)47-20-28-15-11-8-12-16-28/h7-18,43H,19-20H2,1-6H3/b34-33-
InChIKeyUSRJUXFLXGJPNV-YHZPTAEISA-N
MW636.50 g/mol
LogP7.85
Rot. Bonds9

About benzyl 1-difluoroboranyl-5-[(Z)-(3,5-dimethyl-4-phenylmethoxycarbonylpyrrol-2-ylidene)-(4-hydroxy-2,6-dimethylphenyl)methyl]-2,4-dimethylpyrrole-3-carboxylate

benzyl 1-difluoroboranyl-5-[(Z)-(3,5-dimethyl-4-phenylmethoxycarbonylpyrrol-2-ylidene)-(4-hydroxy-2,6-dimethylphenyl)methyl]-2,4-dimethylpyrrole-3-carboxylate (PubChem CID 155711241) has the molecular formula C37H35BF2N2O5 and a molecular weight of 636.50 g/mol. Its IUPAC name is benzyl 1-difluoroboranyl-5-[(Z)-(3,5-dimethyl-4-phenylmethoxycarbonylpyrrol-2-ylidene)-(4-hydroxy-2,6-dimethylphenyl)methyl]-2,4-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Namebenzyl 1-difluoroboranyl-5-[(Z)-(3,5-dimethyl-4-phenylmethoxycarbonylpyrrol-2-ylidene)-(4-hydroxy-2,6-dimethylphenyl)methyl]-2,4-dimethylpyrrole-3-carboxylate
PubChem CID155711241
Molecular FormulaC37H35BF2N2O5
Molecular Weight636.50 g/mol
Exact Mass636.26
IUPAC Namebenzyl 1-difluoroboranyl-5-[(Z)-(3,5-dimethyl-4-phenylmethoxycarbonylpyrrol-2-ylidene)-(4-hydroxy-2,6-dimethylphenyl)methyl]-2,4-dimethylpyrrole-3-carboxylate
SMILESCC1=N/C(=C(/c2c(C)cc(O)cc2C)c2c(C)c(C(=O)OCc3ccccc3)c(C)n2B(F)F)C(C)=C1C(=O)OCc1ccccc1
InChIInChI=1S/C37H35BF2N2O5/c1-21-17-29(43)18-22(2)30(21)33(34-23(3)31(25(5)41-34)36(44)46-19-27-13-9-7-10-14-27)35-24(4)32(26(6)42(35)38(39)40)37(45)47-20-28-15-11-8-12-16-28/h7-18,43H,19-20H2,1-6H3/b34-33-
InChIKeyUSRJUXFLXGJPNV-YHZPTAEISA-N
XLogP7.85
TPSA90.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.50
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 1-difluoroboranyl-5-[(Z)-(3,5-dimethyl-4-phenylmethoxycarbonylpyrrol-2-ylidene)-(4-hydroxy-2,6-dimethylphenyl)methyl]-2,4-dimethylpyrrole-3-carboxylate?
The IUPAC name of benzyl 1-difluoroboranyl-5-[(Z)-(3,5-dimethyl-4-phenylmethoxycarbonylpyrrol-2-ylidene)-(4-hydroxy-2,6-dimethylphenyl)methyl]-2,4-dimethylpyrrole-3-carboxylate (CID 155711241) is benzyl 1-difluoroboranyl-5-[(Z)-(3,5-dimethyl-4-phenylmethoxycarbonylpyrrol-2-ylidene)-(4-hydroxy-2,6-dimethylphenyl)methyl]-2,4-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for benzyl 1-difluoroboranyl-5-[(Z)-(3,5-dimethyl-4-phenylmethoxycarbonylpyrrol-2-ylidene)-(4-hydroxy-2,6-dimethylphenyl)methyl]-2,4-dimethylpyrrole-3-carboxylate?
The canonical SMILES for benzyl 1-difluoroboranyl-5-[(Z)-(3,5-dimethyl-4-phenylmethoxycarbonylpyrrol-2-ylidene)-(4-hydroxy-2,6-dimethylphenyl)methyl]-2,4-dimethylpyrrole-3-carboxylate is CC1=N/C(=C(/c2c(C)cc(O)cc2C)c2c(C)c(C(=O)OCc3ccccc3)c(C)n2B(F)F)C(C)=C1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 1-difluoroboranyl-5-[(Z)-(3,5-dimethyl-4-phenylmethoxycarbonylpyrrol-2-ylidene)-(4-hydroxy-2,6-dimethylphenyl)methyl]-2,4-dimethylpyrrole-3-carboxylate?
The InChIKey is USRJUXFLXGJPNV-YHZPTAEISA-N. The full InChI is InChI=1S/C37H35BF2N2O5/c1-21-17-29(43)18-22(2)30(21)33(34-23(3)31(25(5)41-34)36(44)46-19-27-13-9-7-10-14-27)35-24(4)32(26(6)42(35)38(39)40)37(45)47-20-28-15-11-8-12-16-28/h7-18,43H,19-20H2,1-6H3/b34-33-.
What are the key properties of benzyl 1-difluoroboranyl-5-[(Z)-(3,5-dimethyl-4-phenylmethoxycarbonylpyrrol-2-ylidene)-(4-hydroxy-2,6-dimethylphenyl)methyl]-2,4-dimethylpyrrole-3-carboxylate?
benzyl 1-difluoroboranyl-5-[(Z)-(3,5-dimethyl-4-phenylmethoxycarbonylpyrrol-2-ylidene)-(4-hydroxy-2,6-dimethylphenyl)methyl]-2,4-dimethylpyrrole-3-carboxylate has a molecular weight of 636.50 g/mol, XLogP of 7.85, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-difluoroboranyl-5-[(Z)-(3,5-dimethyl-4-phenylmethoxycarbonylpyrrol-2-ylidene)-(4-hydroxy-2,6-dimethylphenyl)methyl]-2,4-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 155711241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).