benzyl 3-[10-(2,3-difluorophenyl)dec-9-enoylamino]-4-(dimethylamino)butanoate

C29H38F2N2O3 — CID 66875147

IUPACbenzyl 3-[10-(2,3-difluorophenyl)dec-9-enoylamino]-4-(dimethylamino)butanoate
SMILESCN(C)CC(CC(=O)OCc1ccccc1)NC(=O)CCCCCCCC=Cc1cccc(F)c1F
InChIInChI=1S/C29H38F2N2O3/c1-33(2)21-25(20-28(35)36-22-23-14-9-8-10-15-23)32-27(34)19-12-7-5-3-4-6-11-16-24-17-13-18-26(30)29(24)31/h8-11,13-18,25H,3-7,12,19-22H2,1-2H3,(H,32,34)
InChIKeyMSLQQZPKFOYRNQ-UHFFFAOYSA-N
MW500.63 g/mol
LogP5.89
Rot. Bonds16

About benzyl 3-[10-(2,3-difluorophenyl)dec-9-enoylamino]-4-(dimethylamino)butanoate

benzyl 3-[10-(2,3-difluorophenyl)dec-9-enoylamino]-4-(dimethylamino)butanoate (PubChem CID 66875147) has the molecular formula C29H38F2N2O3 and a molecular weight of 500.63 g/mol. Its IUPAC name is benzyl 3-[10-(2,3-difluorophenyl)dec-9-enoylamino]-4-(dimethylamino)butanoate.

Molecular Properties

Compound Namebenzyl 3-[10-(2,3-difluorophenyl)dec-9-enoylamino]-4-(dimethylamino)butanoate
PubChem CID66875147
Molecular FormulaC29H38F2N2O3
Molecular Weight500.63 g/mol
Exact Mass500.29
IUPAC Namebenzyl 3-[10-(2,3-difluorophenyl)dec-9-enoylamino]-4-(dimethylamino)butanoate
SMILESCN(C)CC(CC(=O)OCc1ccccc1)NC(=O)CCCCCCCC=Cc1cccc(F)c1F
InChIInChI=1S/C29H38F2N2O3/c1-33(2)21-25(20-28(35)36-22-23-14-9-8-10-15-23)32-27(34)19-12-7-5-3-4-6-11-16-24-17-13-18-26(30)29(24)31/h8-11,13-18,25H,3-7,12,19-22H2,1-2H3,(H,32,34)
InChIKeyMSLQQZPKFOYRNQ-UHFFFAOYSA-N
XLogP5.89
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.63
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl (3R)-4-(dimethylamino)-3-[10-(2,6-dimethylphenyl)dec-9-enoylamino]butanoate
CID 66875200
benzyl 4-(dimethylamino)-3-[10-(2,6-dimethylphenyl)dec-9-enoylamino]butanoate
CID 66875201
benzyl 4-(dimethylamino)-3-[10-(4-fluorophenyl)dec-9-enoylamino]butanoate
CID 66874824
benzyl (3R)-4-(dimethylamino)-3-[10-(3-fluorophenyl)dec-9-enoylamino]butanoate
CID 66874518
benzyl 4-(dimethylamino)-3-(10-thiophen-3-yldec-9-enoylamino)butanoate
CID 66874546
benzyl (3R)-3-[8-[difluoro-(2,3,4-trifluorophenyl)methoxy]octanoylamino]-4-(dimethylamino)butanoate
CID 66875645
benzyl 4-(dimethylamino)-3-[8-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]octanoylamino]butanoate
CID 66875229
benzyl (3R)-4-(dimethylamino)-3-[8-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]octanoylamino]butanoate
CID 66875228
benzyl 4-(dimethylamino)-3-[8-[(4-methoxyphenyl)methoxy]octanoylamino]butanoate
CID 66875118
4-(dimethylamino)-3-(8-phenyloctanoylamino)butanoic acid
CID 66874111
benzyl (4R)-4-[10-(3-cyanophenyl)dec-9-enoylamino]-5-oxo-5-(phenylmethoxyamino)pentanoate
CID 139821432
benzyl 3-[(dimethylamino)methyl]pentanoate
CID 166987758

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[10-(2,3-difluorophenyl)dec-9-enoylamino]-4-(dimethylamino)butanoate?
The IUPAC name of benzyl 3-[10-(2,3-difluorophenyl)dec-9-enoylamino]-4-(dimethylamino)butanoate (CID 66875147) is benzyl 3-[10-(2,3-difluorophenyl)dec-9-enoylamino]-4-(dimethylamino)butanoate.
What is the SMILES notation for benzyl 3-[10-(2,3-difluorophenyl)dec-9-enoylamino]-4-(dimethylamino)butanoate?
The canonical SMILES for benzyl 3-[10-(2,3-difluorophenyl)dec-9-enoylamino]-4-(dimethylamino)butanoate is CN(C)CC(CC(=O)OCc1ccccc1)NC(=O)CCCCCCCC=Cc1cccc(F)c1F.
What is the InChIKey of benzyl 3-[10-(2,3-difluorophenyl)dec-9-enoylamino]-4-(dimethylamino)butanoate?
The InChIKey is MSLQQZPKFOYRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F2N2O3/c1-33(2)21-25(20-28(35)36-22-23-14-9-8-10-15-23)32-27(34)19-12-7-5-3-4-6-11-16-24-17-13-18-26(30)29(24)31/h8-11,13-18,25H,3-7,12,19-22H2,1-2H3,(H,32,34).
What are the key properties of benzyl 3-[10-(2,3-difluorophenyl)dec-9-enoylamino]-4-(dimethylamino)butanoate?
benzyl 3-[10-(2,3-difluorophenyl)dec-9-enoylamino]-4-(dimethylamino)butanoate has a molecular weight of 500.63 g/mol, XLogP of 5.89, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[10-(2,3-difluorophenyl)dec-9-enoylamino]-4-(dimethylamino)butanoate is sourced from PubChem (CID 66875147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).