methyl N-[(Z)-4-[4-[(2,6-difluorobenzoyl)amino]phenyl]-3-ethenylhex-3-enyl]-N-methylcarbamate

C24H26F2N2O3 — CID 89022885

IUPACmethyl N-[(Z)-4-[4-[(2,6-difluorobenzoyl)amino]phenyl]-3-ethenylhex-3-enyl]-N-methylcarbamate
SMILESC=C/C(CCN(C)C(=O)OC)=C(/CC)c1ccc(NC(=O)c2c(F)cccc2F)cc1
InChIInChI=1S/C24H26F2N2O3/c1-5-16(14-15-28(3)24(30)31-4)19(6-2)17-10-12-18(13-11-17)27-23(29)22-20(25)8-7-9-21(22)26/h5,7-13H,1,6,14-15H2,2-4H3,(H,27,29)/b19-16+
InChIKeyKKHHZNRDDCBCBM-KNTRCKAVSA-N
MW428.48 g/mol
LogP5.66
Rot. Bonds8

About methyl N-[(Z)-4-[4-[(2,6-difluorobenzoyl)amino]phenyl]-3-ethenylhex-3-enyl]-N-methylcarbamate

methyl N-[(Z)-4-[4-[(2,6-difluorobenzoyl)amino]phenyl]-3-ethenylhex-3-enyl]-N-methylcarbamate (PubChem CID 89022885) has the molecular formula C24H26F2N2O3 and a molecular weight of 428.48 g/mol. Its IUPAC name is methyl N-[(Z)-4-[4-[(2,6-difluorobenzoyl)amino]phenyl]-3-ethenylhex-3-enyl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[(Z)-4-[4-[(2,6-difluorobenzoyl)amino]phenyl]-3-ethenylhex-3-enyl]-N-methylcarbamate
PubChem CID89022885
Molecular FormulaC24H26F2N2O3
Molecular Weight428.48 g/mol
Exact Mass428.19
IUPAC Namemethyl N-[(Z)-4-[4-[(2,6-difluorobenzoyl)amino]phenyl]-3-ethenylhex-3-enyl]-N-methylcarbamate
SMILESC=C/C(CCN(C)C(=O)OC)=C(/CC)c1ccc(NC(=O)c2c(F)cccc2F)cc1
InChIInChI=1S/C24H26F2N2O3/c1-5-16(14-15-28(3)24(30)31-4)19(6-2)17-10-12-18(13-11-17)27-23(29)22-20(25)8-7-9-21(22)26/h5,7-13H,1,6,14-15H2,2-4H3,(H,27,29)/b19-16+
InChIKeyKKHHZNRDDCBCBM-KNTRCKAVSA-N
XLogP5.66
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.48
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-difluoro-N-[4-[(E)-3-methylpent-2-en-2-yl]phenyl]benzamide
CID 58110509
N-(4-acetylphenyl)-2-fluoro-6-methoxybenzamide
CID 65434404
[(E)-3-[4-[(2,6-difluorobenzoyl)amino]phenyl]but-2-en-2-yl] acetate
CID 58992446
2-fluoro-N-(4-iodophenyl)-6-methoxybenzamide
CID 65432477
2,6-difluoro-N-(4-methylphenyl)benzamide;ethane
CID 143234800
3-[(2-fluoro-6-methoxybenzoyl)-methylamino]propanoic acid
CID 65432056
N-[4-(2-aminoethyl)phenyl]-2-fluoro-6-methoxybenzamide
CID 65433013
N-[4-(bromomethyl)phenyl]-2,6-difluorobenzamide
CID 114310878
N-(4-ethylphenyl)-2-fluoro-6-hydroxybenzamide
CID 104916647
N-(3,4-diethoxyphenyl)-2,6-difluorobenzamide
CID 26212684
N-(4-amino-3-methoxyphenyl)-2,6-difluorobenzamide
CID 61240247
methyl 4-[4-[(2-chloro-6-fluorobenzoyl)amino]anilino]benzoate
CID 112988576

Frequently Asked Questions

What is the IUPAC name of methyl N-[(Z)-4-[4-[(2,6-difluorobenzoyl)amino]phenyl]-3-ethenylhex-3-enyl]-N-methylcarbamate?
The IUPAC name of methyl N-[(Z)-4-[4-[(2,6-difluorobenzoyl)amino]phenyl]-3-ethenylhex-3-enyl]-N-methylcarbamate (CID 89022885) is methyl N-[(Z)-4-[4-[(2,6-difluorobenzoyl)amino]phenyl]-3-ethenylhex-3-enyl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[(Z)-4-[4-[(2,6-difluorobenzoyl)amino]phenyl]-3-ethenylhex-3-enyl]-N-methylcarbamate?
The canonical SMILES for methyl N-[(Z)-4-[4-[(2,6-difluorobenzoyl)amino]phenyl]-3-ethenylhex-3-enyl]-N-methylcarbamate is C=C/C(CCN(C)C(=O)OC)=C(/CC)c1ccc(NC(=O)c2c(F)cccc2F)cc1.
What is the InChIKey of methyl N-[(Z)-4-[4-[(2,6-difluorobenzoyl)amino]phenyl]-3-ethenylhex-3-enyl]-N-methylcarbamate?
The InChIKey is KKHHZNRDDCBCBM-KNTRCKAVSA-N. The full InChI is InChI=1S/C24H26F2N2O3/c1-5-16(14-15-28(3)24(30)31-4)19(6-2)17-10-12-18(13-11-17)27-23(29)22-20(25)8-7-9-21(22)26/h5,7-13H,1,6,14-15H2,2-4H3,(H,27,29)/b19-16+.
What are the key properties of methyl N-[(Z)-4-[4-[(2,6-difluorobenzoyl)amino]phenyl]-3-ethenylhex-3-enyl]-N-methylcarbamate?
methyl N-[(Z)-4-[4-[(2,6-difluorobenzoyl)amino]phenyl]-3-ethenylhex-3-enyl]-N-methylcarbamate has a molecular weight of 428.48 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(Z)-4-[4-[(2,6-difluorobenzoyl)amino]phenyl]-3-ethenylhex-3-enyl]-N-methylcarbamate is sourced from PubChem (CID 89022885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).