ethyl 2-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl]oxyethoxy]acetate

C21H27NO6 — CID 169273604

IUPACethyl 2-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl]oxyethoxy]acetate
SMILESCCOC(=O)COCCOc1cccc2c(NC(=O)OC(C)(C)C)cccc12
InChIInChI=1S/C21H27NO6/c1-5-26-19(23)14-25-12-13-27-18-11-7-8-15-16(18)9-6-10-17(15)22-20(24)28-21(2,3)4/h6-11H,5,12-14H2,1-4H3,(H,22,24)
InChIKeyQHIJGOWRMBBRTF-UHFFFAOYSA-N
MW389.45 g/mol
LogP4.15
Rot. Bonds8

About ethyl 2-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl]oxyethoxy]acetate

ethyl 2-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl]oxyethoxy]acetate (PubChem CID 169273604) has the molecular formula C21H27NO6 and a molecular weight of 389.45 g/mol. Its IUPAC name is ethyl 2-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl]oxyethoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl]oxyethoxy]acetate
PubChem CID169273604
Molecular FormulaC21H27NO6
Molecular Weight389.45 g/mol
Exact Mass389.18
IUPAC Nameethyl 2-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl]oxyethoxy]acetate
SMILESCCOC(=O)COCCOc1cccc2c(NC(=O)OC(C)(C)C)cccc12
InChIInChI=1S/C21H27NO6/c1-5-26-19(23)14-25-12-13-27-18-11-7-8-15-16(18)9-6-10-17(15)22-20(24)28-21(2,3)4/h6-11H,5,12-14H2,1-4H3,(H,22,24)
InChIKeyQHIJGOWRMBBRTF-UHFFFAOYSA-N
XLogP4.15
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethane;ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyphenyl]acetate
CID 156725209
tert-butyl N-[2-(2-aminoethoxy)phenyl]carbamate
CID 22620024
tert-butyl N-[4-(3-chloropropoxy)naphthalen-1-yl]carbamate;4-(3-chloropropoxy)naphthalen-1-amine
CID 157060860
tert-butyl N-[4-(cyanomethoxy)naphthalen-1-yl]carbamate
CID 59553417
ethyl 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]benzo[e][1,2]benzoxazol-1-yl]acetate
CID 175625434
ethyl 2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]acetate
CID 15429168
N,N-diethylethanamine;5-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-1-sulfonic acid
CID 11441667
ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]but-3-ynoate
CID 134943764
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenoxyphenyl] propanoate
CID 175485903
[2-(4-aminophenoxy)-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] butanoate
CID 69163314
tert-butyl N-[5-(methylsulfamoyl)naphthalen-1-yl]carbamate
CID 11739198
[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propanoyloxyphenyl]boronic acid
CID 67270338

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl]oxyethoxy]acetate?
The IUPAC name of ethyl 2-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl]oxyethoxy]acetate (CID 169273604) is ethyl 2-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl]oxyethoxy]acetate.
What is the SMILES notation for ethyl 2-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl]oxyethoxy]acetate?
The canonical SMILES for ethyl 2-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl]oxyethoxy]acetate is CCOC(=O)COCCOc1cccc2c(NC(=O)OC(C)(C)C)cccc12.
What is the InChIKey of ethyl 2-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl]oxyethoxy]acetate?
The InChIKey is QHIJGOWRMBBRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO6/c1-5-26-19(23)14-25-12-13-27-18-11-7-8-15-16(18)9-6-10-17(15)22-20(24)28-21(2,3)4/h6-11H,5,12-14H2,1-4H3,(H,22,24).
What are the key properties of ethyl 2-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl]oxyethoxy]acetate?
ethyl 2-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl]oxyethoxy]acetate has a molecular weight of 389.45 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl]oxyethoxy]acetate is sourced from PubChem (CID 169273604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).