ethyl 2-[2-(4-heptoxyphenyl)ethyl]-2-(methoxycarbonylamino)pent-4-ynoate

C24H35NO5 — CID 22618844

IUPACethyl 2-[2-(4-heptoxyphenyl)ethyl]-2-(methoxycarbonylamino)pent-4-ynoate
SMILESC#CCC(CCc1ccc(OCCCCCCC)cc1)(NC(=O)OC)C(=O)OCC
InChIInChI=1S/C24H35NO5/c1-5-8-9-10-11-19-30-21-14-12-20(13-15-21)16-18-24(17-6-2,22(26)29-7-3)25-23(27)28-4/h2,12-15H,5,7-11,16-19H2,1,3-4H3,(H,25,27)
InChIKeyZBYIGYCOYCRITQ-UHFFFAOYSA-N
MW417.55 g/mol
LogP4.65
Rot. Bonds14

About ethyl 2-[2-(4-heptoxyphenyl)ethyl]-2-(methoxycarbonylamino)pent-4-ynoate

ethyl 2-[2-(4-heptoxyphenyl)ethyl]-2-(methoxycarbonylamino)pent-4-ynoate (PubChem CID 22618844) has the molecular formula C24H35NO5 and a molecular weight of 417.55 g/mol. Its IUPAC name is ethyl 2-[2-(4-heptoxyphenyl)ethyl]-2-(methoxycarbonylamino)pent-4-ynoate.

Molecular Properties

Compound Nameethyl 2-[2-(4-heptoxyphenyl)ethyl]-2-(methoxycarbonylamino)pent-4-ynoate
PubChem CID22618844
Molecular FormulaC24H35NO5
Molecular Weight417.55 g/mol
Exact Mass417.25
IUPAC Nameethyl 2-[2-(4-heptoxyphenyl)ethyl]-2-(methoxycarbonylamino)pent-4-ynoate
SMILESC#CCC(CCc1ccc(OCCCCCCC)cc1)(NC(=O)OC)C(=O)OCC
InChIInChI=1S/C24H35NO5/c1-5-8-9-10-11-19-30-21-14-12-20(13-15-21)16-18-24(17-6-2,22(26)29-7-3)25-23(27)28-4/h2,12-15H,5,7-11,16-19H2,1,3-4H3,(H,25,27)
InChIKeyZBYIGYCOYCRITQ-UHFFFAOYSA-N
XLogP4.65
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-(4-heptoxyphenyl)ethyl]-2-(methoxycarbonylamino)heptanoate
CID 22618779
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
tert-butyl N-[(2R)-1-cyano-4-(4-heptoxyphenyl)-2-methylbutan-2-yl]carbamate
CID 68583507
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
(E,4R)-6-(4-heptoxyphenyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid
CID 58897682
(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)pent-4-ynoate?
The IUPAC name of ethyl 2-[2-(4-heptoxyphenyl)ethyl]-2-(methoxycarbonylamino)pent-4-ynoate (CID 22618844) is ethyl 2-[2-(4-heptoxyphenyl)ethyl]-2-(methoxycarbonylamino)pent-4-ynoate.
What is the SMILES notation for ethyl 2-[2-(4-heptoxyphenyl)ethyl]-2-(methoxycarbonylamino)pent-4-ynoate?
The canonical SMILES for ethyl 2-[2-(4-heptoxyphenyl)ethyl]-2-(methoxycarbonylamino)pent-4-ynoate is C#CCC(CCc1ccc(OCCCCCCC)cc1)(NC(=O)OC)C(=O)OCC.
What is the InChIKey of ethyl 2-[2-(4-heptoxyphenyl)ethyl]-2-(methoxycarbonylamino)pent-4-ynoate?
The InChIKey is ZBYIGYCOYCRITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO5/c1-5-8-9-10-11-19-30-21-14-12-20(13-15-21)16-18-24(17-6-2,22(26)29-7-3)25-23(27)28-4/h2,12-15H,5,7-11,16-19H2,1,3-4H3,(H,25,27).
What are the key properties of ethyl 2-[2-(4-heptoxyphenyl)ethyl]-2-(methoxycarbonylamino)pent-4-ynoate?
ethyl 2-[2-(4-heptoxyphenyl)ethyl]-2-(methoxycarbonylamino)pent-4-ynoate has a molecular weight of 417.55 g/mol, XLogP of 4.65, 14 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)pent-4-ynoate is sourced from PubChem (CID 22618844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).