ethyl 2-[2-(2-ethoxy-2-oxoethyl)-4-(tetradecylcarbamoyl)phenyl]acetate

C29H47NO5 — CID 58898472

IUPACethyl 2-[2-(2-ethoxy-2-oxoethyl)-4-(tetradecylcarbamoyl)phenyl]acetate
SMILESCCCCCCCCCCCCCCNC(=O)c1ccc(CC(=O)OCC)c(CC(=O)OCC)c1
InChIInChI=1S/C29H47NO5/c1-4-7-8-9-10-11-12-13-14-15-16-17-20-30-29(33)25-19-18-24(22-27(31)34-5-2)26(21-25)23-28(32)35-6-3/h18-19,21H,4-17,20,22-23H2,1-3H3,(H,30,33)
InChIKeyDTSPKYNRKACXFX-UHFFFAOYSA-N
MW489.70 g/mol
LogP6.33
Rot. Bonds20

About ethyl 2-[2-(2-ethoxy-2-oxoethyl)-4-(tetradecylcarbamoyl)phenyl]acetate

ethyl 2-[2-(2-ethoxy-2-oxoethyl)-4-(tetradecylcarbamoyl)phenyl]acetate (PubChem CID 58898472) has the molecular formula C29H47NO5 and a molecular weight of 489.70 g/mol. Its IUPAC name is ethyl 2-[2-(2-ethoxy-2-oxoethyl)-4-(tetradecylcarbamoyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(2-ethoxy-2-oxoethyl)-4-(tetradecylcarbamoyl)phenyl]acetate
PubChem CID58898472
Molecular FormulaC29H47NO5
Molecular Weight489.70 g/mol
Exact Mass489.35
IUPAC Nameethyl 2-[2-(2-ethoxy-2-oxoethyl)-4-(tetradecylcarbamoyl)phenyl]acetate
SMILESCCCCCCCCCCCCCCNC(=O)c1ccc(CC(=O)OCC)c(CC(=O)OCC)c1
InChIInChI=1S/C29H47NO5/c1-4-7-8-9-10-11-12-13-14-15-16-17-20-30-29(33)25-19-18-24(22-27(31)34-5-2)26(21-25)23-28(32)35-6-3/h18-19,21H,4-17,20,22-23H2,1-3H3,(H,30,33)
InChIKeyDTSPKYNRKACXFX-UHFFFAOYSA-N
XLogP6.33
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.70
LogP ≤ 56.33
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

N-hexyl-3,4-dimethylbenzamide
CID 4523484
4-amino-3-methyl-N-octylbenzamide
CID 115565914
3,4-diamino-N-dodecylbenzamide
CID 22411166
ethyl 3-(tetradecylcarbamoyl)benzoate
CID 163748479
3-amino-4-fluoro-N-octylbenzamide
CID 115565836
3-amino-4-ethoxy-N-hexylbenzamide
CID 61112297
N-hexyl-4-hydroxy-3-methoxybenzamide
CID 177108145
4-amino-N-dodecyl-3-hydroxybenzamide
CID 22411110
3,4-dimethoxy-N-octadecylbenzamide
CID 20530777
ethyl 4-[(3,4-dimethylbenzoyl)amino]butanoate
CID 60637398
3,4-difluoro-N-heptylbenzamide
CID 91717416
N-decyl-4-ethoxybenzamide
CID 4123784

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-ethoxy-2-oxoethyl)-4-(tetradecylcarbamoyl)phenyl]acetate?
The IUPAC name of ethyl 2-[2-(2-ethoxy-2-oxoethyl)-4-(tetradecylcarbamoyl)phenyl]acetate (CID 58898472) is ethyl 2-[2-(2-ethoxy-2-oxoethyl)-4-(tetradecylcarbamoyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-(2-ethoxy-2-oxoethyl)-4-(tetradecylcarbamoyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[2-(2-ethoxy-2-oxoethyl)-4-(tetradecylcarbamoyl)phenyl]acetate is CCCCCCCCCCCCCCNC(=O)c1ccc(CC(=O)OCC)c(CC(=O)OCC)c1.
What is the InChIKey of ethyl 2-[2-(2-ethoxy-2-oxoethyl)-4-(tetradecylcarbamoyl)phenyl]acetate?
The InChIKey is DTSPKYNRKACXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47NO5/c1-4-7-8-9-10-11-12-13-14-15-16-17-20-30-29(33)25-19-18-24(22-27(31)34-5-2)26(21-25)23-28(32)35-6-3/h18-19,21H,4-17,20,22-23H2,1-3H3,(H,30,33).
What are the key properties of ethyl 2-[2-(2-ethoxy-2-oxoethyl)-4-(tetradecylcarbamoyl)phenyl]acetate?
ethyl 2-[2-(2-ethoxy-2-oxoethyl)-4-(tetradecylcarbamoyl)phenyl]acetate has a molecular weight of 489.70 g/mol, XLogP of 6.33, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-ethoxy-2-oxoethyl)-4-(tetradecylcarbamoyl)phenyl]acetate is sourced from PubChem (CID 58898472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).