benzyl 4-cyano-7-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-2,6,6-trimethyl-7-oxo-2-(2-phenylbutyl)heptanoate

C37H54N2O7 — CID 59511000

IUPACbenzyl 4-cyano-7-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-2,6,6-trimethyl-7-oxo-2-(2-phenylbutyl)heptanoate
SMILESCCC(CC(C)(CC(C#N)CC(C)(C)C(=O)NCCOCCOCCOCCOC)C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C37H54N2O7/c1-6-32(33-15-11-8-12-16-33)27-37(4,35(41)46-29-30-13-9-7-10-14-30)26-31(28-38)25-36(2,3)34(40)39-17-18-43-21-22-45-24-23-44-20-19-42-5/h7-16,31-32H,6,17-27,29H2,1-5H3,(H,39,40)
InChIKeyOMBRMRWIWOESIR-UHFFFAOYSA-N
MW638.85 g/mol
LogP6.08
Rot. Bonds24

About benzyl 4-cyano-7-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-2,6,6-trimethyl-7-oxo-2-(2-phenylbutyl)heptanoate

benzyl 4-cyano-7-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-2,6,6-trimethyl-7-oxo-2-(2-phenylbutyl)heptanoate (PubChem CID 59511000) has the molecular formula C37H54N2O7 and a molecular weight of 638.85 g/mol. Its IUPAC name is benzyl 4-cyano-7-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-2,6,6-trimethyl-7-oxo-2-(2-phenylbutyl)heptanoate.

Molecular Properties

Compound Namebenzyl 4-cyano-7-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-2,6,6-trimethyl-7-oxo-2-(2-phenylbutyl)heptanoate
PubChem CID59511000
Molecular FormulaC37H54N2O7
Molecular Weight638.85 g/mol
Exact Mass638.39
IUPAC Namebenzyl 4-cyano-7-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-2,6,6-trimethyl-7-oxo-2-(2-phenylbutyl)heptanoate
SMILESCCC(CC(C)(CC(C#N)CC(C)(C)C(=O)NCCOCCOCCOCCOC)C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C37H54N2O7/c1-6-32(33-15-11-8-12-16-33)27-37(4,35(41)46-29-30-13-9-7-10-14-30)26-31(28-38)25-36(2,3)34(40)39-17-18-43-21-22-45-24-23-44-20-19-42-5/h7-16,31-32H,6,17-27,29H2,1-5H3,(H,39,40)
InChIKeyOMBRMRWIWOESIR-UHFFFAOYSA-N
XLogP6.08
TPSA116.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.85
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2,2-dimethyl-4-phenylhexanoate
CID 20596745
benzyl 3-[2-[2-(4,4-dimethyl-3-oxopentoxy)ethoxy]ethylamino]-2,2-dimethyl-3-oxopropanoate
CID 166907155
4-cyano-2-[5-[4-[4-[4-(4-dodecoxybutoxy)butoxy]butoxy]butoxy]-2-dodecoxycarbonyl-4,4-dimethyl-5-oxopentyl]-6-methyl-8-phenyl-6-phenylmethoxycarbonylnonanoic acid
CID 90845999
2-amino-N-[2-(2-methoxyethoxy)ethyl]-2-phenylpropanamide
CID 55078489
benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
CID 165018733
2-(2-methoxyethoxy)ethyl 2,2-dimethyl-4-pyridin-4-ylhexanoate
CID 59116281
2-[2-chloro-3-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methyl-3-oxopropyl]-7-ethoxy-2,6,6-trimethyl-7-oxo-4-phenylheptanoic acid
CID 155765011
oxiran-2-ylmethyl 6-cyano-2-ethyl-2-methyl-4-phenylheptanoate
CID 23386527
benzyl 3-amino-4-(2-methoxyethylamino)-4-oxobutanoate
CID 10016506
3-(3-amino-2-cyanophenoxy)-2,2-dimethyl-N-(2-phenylmethoxyethyl)propanamide
CID 66746036
tert-butyl N-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 140765220
3-[2-(2-carboxyethoxymethyl)-2-methyl-3-oxo-3-phenylmethoxypropoxy]propanoic acid
CID 177101859

Frequently Asked Questions

What is the IUPAC name of benzyl 4-cyano-7-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-2,6,6-trimethyl-7-oxo-2-(2-phenylbutyl)heptanoate?
The IUPAC name of benzyl 4-cyano-7-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-2,6,6-trimethyl-7-oxo-2-(2-phenylbutyl)heptanoate (CID 59511000) is benzyl 4-cyano-7-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-2,6,6-trimethyl-7-oxo-2-(2-phenylbutyl)heptanoate.
What is the SMILES notation for benzyl 4-cyano-7-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-2,6,6-trimethyl-7-oxo-2-(2-phenylbutyl)heptanoate?
The canonical SMILES for benzyl 4-cyano-7-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-2,6,6-trimethyl-7-oxo-2-(2-phenylbutyl)heptanoate is CCC(CC(C)(CC(C#N)CC(C)(C)C(=O)NCCOCCOCCOCCOC)C(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl 4-cyano-7-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-2,6,6-trimethyl-7-oxo-2-(2-phenylbutyl)heptanoate?
The InChIKey is OMBRMRWIWOESIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54N2O7/c1-6-32(33-15-11-8-12-16-33)27-37(4,35(41)46-29-30-13-9-7-10-14-30)26-31(28-38)25-36(2,3)34(40)39-17-18-43-21-22-45-24-23-44-20-19-42-5/h7-16,31-32H,6,17-27,29H2,1-5H3,(H,39,40).
What are the key properties of benzyl 4-cyano-7-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-2,6,6-trimethyl-7-oxo-2-(2-phenylbutyl)heptanoate?
benzyl 4-cyano-7-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-2,6,6-trimethyl-7-oxo-2-(2-phenylbutyl)heptanoate has a molecular weight of 638.85 g/mol, XLogP of 6.08, 24 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-cyano-7-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-2,6,6-trimethyl-7-oxo-2-(2-phenylbutyl)heptanoate is sourced from PubChem (CID 59511000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).