ethyl 2-[2-(4-heptoxyphenyl)ethyl]-2-(methoxycarbonylamino)heptanoate

C26H43NO5 — CID 22618779

IUPACethyl 2-[2-(4-heptoxyphenyl)ethyl]-2-(methoxycarbonylamino)heptanoate
SMILESCCCCCCCOc1ccc(CCC(CCCCC)(NC(=O)OC)C(=O)OCC)cc1
InChIInChI=1S/C26H43NO5/c1-5-8-10-11-13-21-32-23-16-14-22(15-17-23)18-20-26(19-12-9-6-2,24(28)31-7-3)27-25(29)30-4/h14-17H,5-13,18-21H2,1-4H3,(H,27,29)
InChIKeyHWTBTGNBCDFDKP-UHFFFAOYSA-N
MW449.63 g/mol
LogP6.21
Rot. Bonds17

About ethyl 2-[2-(4-heptoxyphenyl)ethyl]-2-(methoxycarbonylamino)heptanoate

ethyl 2-[2-(4-heptoxyphenyl)ethyl]-2-(methoxycarbonylamino)heptanoate (PubChem CID 22618779) has the molecular formula C26H43NO5 and a molecular weight of 449.63 g/mol. Its IUPAC name is ethyl 2-[2-(4-heptoxyphenyl)ethyl]-2-(methoxycarbonylamino)heptanoate.

Molecular Properties

Compound Nameethyl 2-[2-(4-heptoxyphenyl)ethyl]-2-(methoxycarbonylamino)heptanoate
PubChem CID22618779
Molecular FormulaC26H43NO5
Molecular Weight449.63 g/mol
Exact Mass449.31
IUPAC Nameethyl 2-[2-(4-heptoxyphenyl)ethyl]-2-(methoxycarbonylamino)heptanoate
SMILESCCCCCCCOc1ccc(CCC(CCCCC)(NC(=O)OC)C(=O)OCC)cc1
InChIInChI=1S/C26H43NO5/c1-5-8-10-11-13-21-32-23-16-14-22(15-17-23)18-20-26(19-12-9-6-2,24(28)31-7-3)27-25(29)30-4/h14-17H,5-13,18-21H2,1-4H3,(H,27,29)
InChIKeyHWTBTGNBCDFDKP-UHFFFAOYSA-N
XLogP6.21
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.63
LogP ≤ 56.21
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)pent-4-ynoate
CID 22618844
ethyl 7-amino-2,7-bis[2-(4-heptoxyphenyl)ethyl]-6-hydroxy-2-(methoxycarbonylamino)-4,9-dimethyldecanoate
CID 70146137
ethyl 2-[2-(4-heptoxyphenyl)ethyl]-2-[(methoxycarbonylamino)methyl]pentanoate
CID 139719762
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
tert-butyl N-[4-(4-heptoxyphenyl)-1-hydroxy-2-methylbutan-2-yl]carbamate
CID 58972210
diethyl 2-acetamido-2-[2-[4-(7-trimethylsilylheptoxy)phenyl]ethyl]propanedioate
CID 139768327
ethyl 2-(4-hexoxyphenyl)acetate
CID 19797927
[2-(acetyloxymethyl)-2-amino-4-(4-heptoxyphenyl)butyl] acetate
CID 10810592
(4R)-4-amino-6-(4-heptoxyphenyl)-4-methylhexanoic acid
CID 11772019
methyl 3-(4-heptoxyphenyl)propanoate
CID 82646253

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-heptoxyphenyl)ethyl]-2-(methoxycarbonylamino)heptanoate?
The IUPAC name of ethyl 2-[2-(4-heptoxyphenyl)ethyl]-2-(methoxycarbonylamino)heptanoate (CID 22618779) is ethyl 2-[2-(4-heptoxyphenyl)ethyl]-2-(methoxycarbonylamino)heptanoate.
What is the SMILES notation for ethyl 2-[2-(4-heptoxyphenyl)ethyl]-2-(methoxycarbonylamino)heptanoate?
The canonical SMILES for ethyl 2-[2-(4-heptoxyphenyl)ethyl]-2-(methoxycarbonylamino)heptanoate is CCCCCCCOc1ccc(CCC(CCCCC)(NC(=O)OC)C(=O)OCC)cc1.
What is the InChIKey of ethyl 2-[2-(4-heptoxyphenyl)ethyl]-2-(methoxycarbonylamino)heptanoate?
The InChIKey is HWTBTGNBCDFDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43NO5/c1-5-8-10-11-13-21-32-23-16-14-22(15-17-23)18-20-26(19-12-9-6-2,24(28)31-7-3)27-25(29)30-4/h14-17H,5-13,18-21H2,1-4H3,(H,27,29).
What are the key properties of ethyl 2-[2-(4-heptoxyphenyl)ethyl]-2-(methoxycarbonylamino)heptanoate?
ethyl 2-[2-(4-heptoxyphenyl)ethyl]-2-(methoxycarbonylamino)heptanoate has a molecular weight of 449.63 g/mol, XLogP of 6.21, 17 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)heptanoate is sourced from PubChem (CID 22618779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).