ethyl 2-[2-(4-heptoxyphenyl)ethyl]-2-[(methoxycarbonylamino)methyl]pentanoate

C25H41NO5 — CID 139719762

IUPACethyl 2-[2-(4-heptoxyphenyl)ethyl]-2-[(methoxycarbonylamino)methyl]pentanoate
SMILESCCCCCCCOc1ccc(CCC(CCC)(CNC(=O)OC)C(=O)OCC)cc1
InChIInChI=1S/C25H41NO5/c1-5-8-9-10-11-19-31-22-14-12-21(13-15-22)16-18-25(17-6-2,23(27)30-7-3)20-26-24(28)29-4/h12-15H,5-11,16-20H2,1-4H3,(H,26,28)
InChIKeyFWGGAXWBASZDIJ-UHFFFAOYSA-N
MW435.61 g/mol
LogP5.67
Rot. Bonds16

About ethyl 2-[2-(4-heptoxyphenyl)ethyl]-2-[(methoxycarbonylamino)methyl]pentanoate

ethyl 2-[2-(4-heptoxyphenyl)ethyl]-2-[(methoxycarbonylamino)methyl]pentanoate (PubChem CID 139719762) has the molecular formula C25H41NO5 and a molecular weight of 435.61 g/mol. Its IUPAC name is ethyl 2-[2-(4-heptoxyphenyl)ethyl]-2-[(methoxycarbonylamino)methyl]pentanoate.

Molecular Properties

Compound Nameethyl 2-[2-(4-heptoxyphenyl)ethyl]-2-[(methoxycarbonylamino)methyl]pentanoate
PubChem CID139719762
Molecular FormulaC25H41NO5
Molecular Weight435.61 g/mol
Exact Mass435.30
IUPAC Nameethyl 2-[2-(4-heptoxyphenyl)ethyl]-2-[(methoxycarbonylamino)methyl]pentanoate
SMILESCCCCCCCOc1ccc(CCC(CCC)(CNC(=O)OC)C(=O)OCC)cc1
InChIInChI=1S/C25H41NO5/c1-5-8-9-10-11-19-31-22-14-12-21(13-15-22)16-18-25(17-6-2,23(27)30-7-3)20-26-24(28)29-4/h12-15H,5-11,16-20H2,1-4H3,(H,26,28)
InChIKeyFWGGAXWBASZDIJ-UHFFFAOYSA-N
XLogP5.67
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.61
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-(4-heptoxyphenyl)ethyl]-2-(methoxycarbonylamino)heptanoate
CID 22618779
ethyl 2-[2-(4-heptoxyphenyl)ethyl]-2-(methoxycarbonylamino)pent-4-ynoate
CID 22618844
diethyl 2-butyl-2-[2-(4-heptoxyphenyl)ethyl]propanedioate
CID 10812754
2-ethoxycarbonyl-4-(4-heptoxyphenyl)-2-methylbutanoic acid
CID 10690152
diethyl 2-butyl-2-[2-(4-heptoxyphenyl)ethyl]propanedioate;2-ethoxycarbonyl-2-[2-(4-heptoxyphenyl)ethyl]hexanoic acid
CID 70146121
methyl 3-(4-heptoxyphenyl)propanoate
CID 82646253
ethyl 7-amino-2,7-bis[2-(4-heptoxyphenyl)ethyl]-6-hydroxy-2-(methoxycarbonylamino)-4,9-dimethyldecanoate
CID 70146137
diethyl 2-acetamido-2-[2-[4-(7-trimethylsilylheptoxy)phenyl]ethyl]propanedioate
CID 139768327
ethyl 2-(4-hexoxyphenyl)acetate
CID 19797927
tert-butyl N-[4-(4-heptoxyphenyl)-1-hydroxy-2-methylbutan-2-yl]carbamate
CID 58972210
(4R)-4-amino-6-(4-heptoxyphenyl)-4-methylhexanoic acid
CID 11772019
[2-(acetyloxymethyl)-2-amino-4-(4-heptoxyphenyl)butyl] acetate
CID 10810592

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-heptoxyphenyl)ethyl]-2-[(methoxycarbonylamino)methyl]pentanoate?
The IUPAC name of ethyl 2-[2-(4-heptoxyphenyl)ethyl]-2-[(methoxycarbonylamino)methyl]pentanoate (CID 139719762) is ethyl 2-[2-(4-heptoxyphenyl)ethyl]-2-[(methoxycarbonylamino)methyl]pentanoate.
What is the SMILES notation for ethyl 2-[2-(4-heptoxyphenyl)ethyl]-2-[(methoxycarbonylamino)methyl]pentanoate?
The canonical SMILES for ethyl 2-[2-(4-heptoxyphenyl)ethyl]-2-[(methoxycarbonylamino)methyl]pentanoate is CCCCCCCOc1ccc(CCC(CCC)(CNC(=O)OC)C(=O)OCC)cc1.
What is the InChIKey of ethyl 2-[2-(4-heptoxyphenyl)ethyl]-2-[(methoxycarbonylamino)methyl]pentanoate?
The InChIKey is FWGGAXWBASZDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41NO5/c1-5-8-9-10-11-19-31-22-14-12-21(13-15-22)16-18-25(17-6-2,23(27)30-7-3)20-26-24(28)29-4/h12-15H,5-11,16-20H2,1-4H3,(H,26,28).
What are the key properties of ethyl 2-[2-(4-heptoxyphenyl)ethyl]-2-[(methoxycarbonylamino)methyl]pentanoate?
ethyl 2-[2-(4-heptoxyphenyl)ethyl]-2-[(methoxycarbonylamino)methyl]pentanoate has a molecular weight of 435.61 g/mol, XLogP of 5.67, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-heptoxyphenyl)ethyl]-2-[(methoxycarbonylamino)methyl]pentanoate is sourced from PubChem (CID 139719762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).