methyl N-[1-[2-[1-[[(E)-2-(7-bromo-9,9-difluorofluoren-2-yl)-3-methylbut-1-enyl]amino]ethenyl]-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C31H34BrF2N3O3 — CID 155053414

IUPACmethyl N-[1-[2-[1-[[(E)-2-(7-bromo-9,9-difluorofluoren-2-yl)-3-methylbut-1-enyl]amino]ethenyl]-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC=C(N/C=C(/c1ccc2c(c1)C(F)(F)c1cc(Br)ccc1-2)C(C)C)C1C=CCN1C(=O)C(NC(=O)OC)C(C)C
InChIInChI=1S/C31H34BrF2N3O3/c1-17(2)24(20-9-11-22-23-12-10-21(32)15-26(23)31(33,34)25(22)14-20)16-35-19(5)27-8-7-13-37(27)29(38)28(18(3)4)36-30(39)40-6/h7-12,14-18,27-28,35H,5,13H2,1-4,6H3,(H,36,39)/b24-16+
InChIKeyVDPFQBNBXNEEOW-LFVJCYFKSA-N
MW614.53 g/mol
LogP6.82
Rot. Bonds8

About methyl N-[1-[2-[1-[[(E)-2-(7-bromo-9,9-difluorofluoren-2-yl)-3-methylbut-1-enyl]amino]ethenyl]-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[1-[[(E)-2-(7-bromo-9,9-difluorofluoren-2-yl)-3-methylbut-1-enyl]amino]ethenyl]-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 155053414) has the molecular formula C31H34BrF2N3O3 and a molecular weight of 614.53 g/mol. Its IUPAC name is methyl N-[1-[2-[1-[[(E)-2-(7-bromo-9,9-difluorofluoren-2-yl)-3-methylbut-1-enyl]amino]ethenyl]-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[2-[1-[[(E)-2-(7-bromo-9,9-difluorofluoren-2-yl)-3-methylbut-1-enyl]amino]ethenyl]-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID155053414
Molecular FormulaC31H34BrF2N3O3
Molecular Weight614.53 g/mol
Exact Mass613.18
IUPAC Namemethyl N-[1-[2-[1-[[(E)-2-(7-bromo-9,9-difluorofluoren-2-yl)-3-methylbut-1-enyl]amino]ethenyl]-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC=C(N/C=C(/c1ccc2c(c1)C(F)(F)c1cc(Br)ccc1-2)C(C)C)C1C=CCN1C(=O)C(NC(=O)OC)C(C)C
InChIInChI=1S/C31H34BrF2N3O3/c1-17(2)24(20-9-11-22-23-12-10-21(32)15-26(23)31(33,34)25(22)14-20)16-35-19(5)27-8-7-13-37(27)29(38)28(18(3)4)36-30(39)40-6/h7-12,14-18,27-28,35H,5,13H2,1-4,6H3,(H,36,39)/b24-16+
InChIKeyVDPFQBNBXNEEOW-LFVJCYFKSA-N
XLogP6.82
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.53
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl N-[1-[2-[1-[[(E)-2-(7-bromo-9,9-difluorofluoren-2-yl)-3-methylbut-1-enyl]amino]ethenyl]-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[1-[[(E)-2-(7-bromo-9,9-difluorofluoren-2-yl)-3-methylbut-1-enyl]amino]ethenyl]-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[2-[1-[[(E)-2-(7-bromo-9,9-difluorofluoren-2-yl)-3-methylbut-1-enyl]amino]ethenyl]-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 155053414) is methyl N-[1-[2-[1-[[(E)-2-(7-bromo-9,9-difluorofluoren-2-yl)-3-methylbut-1-enyl]amino]ethenyl]-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[2-[1-[[(E)-2-(7-bromo-9,9-difluorofluoren-2-yl)-3-methylbut-1-enyl]amino]ethenyl]-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[2-[1-[[(E)-2-(7-bromo-9,9-difluorofluoren-2-yl)-3-methylbut-1-enyl]amino]ethenyl]-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C=C(N/C=C(/c1ccc2c(c1)C(F)(F)c1cc(Br)ccc1-2)C(C)C)C1C=CCN1C(=O)C(NC(=O)OC)C(C)C.
What is the InChIKey of methyl N-[1-[2-[1-[[(E)-2-(7-bromo-9,9-difluorofluoren-2-yl)-3-methylbut-1-enyl]amino]ethenyl]-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is VDPFQBNBXNEEOW-LFVJCYFKSA-N. The full InChI is InChI=1S/C31H34BrF2N3O3/c1-17(2)24(20-9-11-22-23-12-10-21(32)15-26(23)31(33,34)25(22)14-20)16-35-19(5)27-8-7-13-37(27)29(38)28(18(3)4)36-30(39)40-6/h7-12,14-18,27-28,35H,5,13H2,1-4,6H3,(H,36,39)/b24-16+.
What are the key properties of methyl N-[1-[2-[1-[[(E)-2-(7-bromo-9,9-difluorofluoren-2-yl)-3-methylbut-1-enyl]amino]ethenyl]-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[1-[2-[1-[[(E)-2-(7-bromo-9,9-difluorofluoren-2-yl)-3-methylbut-1-enyl]amino]ethenyl]-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 614.53 g/mol, XLogP of 6.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[2-[1-[[(E)-2-(7-bromo-9,9-difluorofluoren-2-yl)-3-methylbut-1-enyl]amino]ethenyl]-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 155053414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).