2-(4-dodecylphenoxy)ethyl 2-(phenoxycarbonylamino)acetate

C29H41NO5 — CID 21307402

IUPAC2-(4-dodecylphenoxy)ethyl 2-(phenoxycarbonylamino)acetate
SMILESCCCCCCCCCCCCc1ccc(OCCOC(=O)CNC(=O)Oc2ccccc2)cc1
InChIInChI=1S/C29H41NO5/c1-2-3-4-5-6-7-8-9-10-12-15-25-18-20-26(21-19-25)33-22-23-34-28(31)24-30-29(32)35-27-16-13-11-14-17-27/h11,13-14,16-21H,2-10,12,15,22-24H2,1H3,(H,30,32)
InChIKeyITQYXMFHDUVDGU-UHFFFAOYSA-N
MW483.65 g/mol
LogP6.86
Rot. Bonds18

About 2-(4-dodecylphenoxy)ethyl 2-(phenoxycarbonylamino)acetate

2-(4-dodecylphenoxy)ethyl 2-(phenoxycarbonylamino)acetate (PubChem CID 21307402) has the molecular formula C29H41NO5 and a molecular weight of 483.65 g/mol. Its IUPAC name is 2-(4-dodecylphenoxy)ethyl 2-(phenoxycarbonylamino)acetate.

Molecular Properties

Compound Name2-(4-dodecylphenoxy)ethyl 2-(phenoxycarbonylamino)acetate
PubChem CID21307402
Molecular FormulaC29H41NO5
Molecular Weight483.65 g/mol
Exact Mass483.30
IUPAC Name2-(4-dodecylphenoxy)ethyl 2-(phenoxycarbonylamino)acetate
SMILESCCCCCCCCCCCCc1ccc(OCCOC(=O)CNC(=O)Oc2ccccc2)cc1
InChIInChI=1S/C29H41NO5/c1-2-3-4-5-6-7-8-9-10-12-15-25-18-20-26(21-19-25)33-22-23-34-28(31)24-30-29(32)35-27-16-13-11-14-17-27/h11,13-14,16-21H,2-10,12,15,22-24H2,1H3,(H,30,32)
InChIKeyITQYXMFHDUVDGU-UHFFFAOYSA-N
XLogP6.86
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.65
LogP ≤ 56.86
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

1-hexyl-4-(6-phenylhexoxy)benzene
CID 91256527
2-(4-octylphenoxy)ethyl 2,2,2-tribromoacetate
CID 58711530
phenyl N-(4-pentylphenyl)carbamate
CID 60630597
2-phenoxyethyl pentadecanoate
CID 21424175
2-phenoxyethyl undecanoate
CID 54508523
(4-pentylphenyl) 5-phenylpentyl carbonate
CID 118690324
2-(4-propoxyphenoxy)ethyl 2-[(2-phenoxyacetyl)amino]acetate
CID 40778027
2-(4-octylphenoxy)acetic acid
CID 27145
(4-hexadecylphenyl) dodecanoate
CID 70230954
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749
(4-nonoxyphenyl) 4-pentylbenzoate
CID 71335502
methyl 3-(4-heptoxyphenyl)propanoate
CID 82646253

Frequently Asked Questions

What is the IUPAC name of 2-(4-dodecylphenoxy)ethyl 2-(phenoxycarbonylamino)acetate?
The IUPAC name of 2-(4-dodecylphenoxy)ethyl 2-(phenoxycarbonylamino)acetate (CID 21307402) is 2-(4-dodecylphenoxy)ethyl 2-(phenoxycarbonylamino)acetate.
What is the SMILES notation for 2-(4-dodecylphenoxy)ethyl 2-(phenoxycarbonylamino)acetate?
The canonical SMILES for 2-(4-dodecylphenoxy)ethyl 2-(phenoxycarbonylamino)acetate is CCCCCCCCCCCCc1ccc(OCCOC(=O)CNC(=O)Oc2ccccc2)cc1.
What is the InChIKey of 2-(4-dodecylphenoxy)ethyl 2-(phenoxycarbonylamino)acetate?
The InChIKey is ITQYXMFHDUVDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41NO5/c1-2-3-4-5-6-7-8-9-10-12-15-25-18-20-26(21-19-25)33-22-23-34-28(31)24-30-29(32)35-27-16-13-11-14-17-27/h11,13-14,16-21H,2-10,12,15,22-24H2,1H3,(H,30,32).
What are the key properties of 2-(4-dodecylphenoxy)ethyl 2-(phenoxycarbonylamino)acetate?
2-(4-dodecylphenoxy)ethyl 2-(phenoxycarbonylamino)acetate has a molecular weight of 483.65 g/mol, XLogP of 6.86, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-dodecylphenoxy)ethyl 2-(phenoxycarbonylamino)acetate is sourced from PubChem (CID 21307402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).