ethyl 2-[[6-[2-(diphenylcarbamoyloxy)ethyl]-6-fluoro-7,8-dihydro-5H-naphthalen-1-yl]oxy]acetate

C29H30FNO5 — CID 67598975

IUPACethyl 2-[[6-[2-(diphenylcarbamoyloxy)ethyl]-6-fluoro-7,8-dihydro-5H-naphthalen-1-yl]oxy]acetate
SMILESCCOC(=O)COc1cccc2c1CCC(F)(CCOC(=O)N(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C29H30FNO5/c1-2-34-27(32)21-36-26-15-9-10-22-20-29(30,17-16-25(22)26)18-19-35-28(33)31(23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-15H,2,16-21H2,1H3
InChIKeyLROFXBDWTWCGGZ-UHFFFAOYSA-N
MW491.56 g/mol
LogP6.19
Rot. Bonds9

About ethyl 2-[[6-[2-(diphenylcarbamoyloxy)ethyl]-6-fluoro-7,8-dihydro-5H-naphthalen-1-yl]oxy]acetate

ethyl 2-[[6-[2-(diphenylcarbamoyloxy)ethyl]-6-fluoro-7,8-dihydro-5H-naphthalen-1-yl]oxy]acetate (PubChem CID 67598975) has the molecular formula C29H30FNO5 and a molecular weight of 491.56 g/mol. Its IUPAC name is ethyl 2-[[6-[2-(diphenylcarbamoyloxy)ethyl]-6-fluoro-7,8-dihydro-5H-naphthalen-1-yl]oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[[6-[2-(diphenylcarbamoyloxy)ethyl]-6-fluoro-7,8-dihydro-5H-naphthalen-1-yl]oxy]acetate
PubChem CID67598975
Molecular FormulaC29H30FNO5
Molecular Weight491.56 g/mol
Exact Mass491.21
IUPAC Nameethyl 2-[[6-[2-(diphenylcarbamoyloxy)ethyl]-6-fluoro-7,8-dihydro-5H-naphthalen-1-yl]oxy]acetate
SMILESCCOC(=O)COc1cccc2c1CCC(F)(CCOC(=O)N(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C29H30FNO5/c1-2-34-27(32)21-36-26-15-9-10-22-20-29(30,17-16-25(22)26)18-19-35-28(33)31(23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-15H,2,16-21H2,1H3
InChIKeyLROFXBDWTWCGGZ-UHFFFAOYSA-N
XLogP6.19
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.56
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[6-[2-(diphenylcarbamoyloxy)ethyl]-6-fluoro-7,8-dihydro-5H-naphthalen-1-yl]oxy]acetate with MolForge

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Related Compounds

FK-788
CID 9911469
1-(10,11-Dihydro-dibenzo[b,f]azepin-5-yl)-2-(naphthalen-1-yloxy)-ethanone
CID 1112978
2-[[(6R)-6-[bis(4-fluorophenyl)carbamoyloxymethyl]-6-hydroxy-7,8-dihydro-5H-naphthalen-1-yl]oxy]acetic acid
CID 9935977
2-[[6-(Diphenylcarbamoyloxymethyl)-7,8-dihydronaphthalen-1-yl]oxy]acetic acid
CID 19082464
2-[[(6R)-6-[[(4-bromophenyl)-phenylcarbamoyl]oxymethyl]-6-hydroxy-7,8-dihydro-5H-naphthalen-1-yl]oxy]acetic acid
CID 20695072
2-[[(6R)-6-[[(2-fluorophenyl)-(4-fluorophenyl)carbamoyl]oxymethyl]-6-hydroxy-7,8-dihydro-5H-naphthalen-1-yl]oxy]acetic acid
CID 20695075
2-[[(6R)-6-[[(3-fluorophenyl)-(4-fluorophenyl)carbamoyl]oxymethyl]-6-hydroxy-7,8-dihydro-5H-naphthalen-1-yl]oxy]acetic acid
CID 20695076
(2R)-5-(carboxymethoxy)-2-[(N-4-fluorophenyl-N-phenyl-carbamoyloxy)methyl]-2-hydroxy-1,2,3,4-tetrahydronaphthalene
CID 20695077
[5-(carboxymethoxy)-1,2,3,4-tetrahydro-2-naphthyl]methyl N,N-diphenylcarbamate
CID 44402710
PH-Cbr-2016-001-hvac-04764-0I
CID 44402739
2-[[(5S,6R)-6-(diphenylcarbamoyloxymethyl)-5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 44402774
2-[[(6R)-6-[bis(2-fluorophenyl)carbamoyloxymethyl]-6-hydroxy-7,8-dihydro-5H-naphthalen-1-yl]oxy]acetic acid
CID 44415596

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-[2-(diphenylcarbamoyloxy)ethyl]-6-fluoro-7,8-dihydro-5H-naphthalen-1-yl]oxy]acetate?
The IUPAC name of ethyl 2-[[6-[2-(diphenylcarbamoyloxy)ethyl]-6-fluoro-7,8-dihydro-5H-naphthalen-1-yl]oxy]acetate (CID 67598975) is ethyl 2-[[6-[2-(diphenylcarbamoyloxy)ethyl]-6-fluoro-7,8-dihydro-5H-naphthalen-1-yl]oxy]acetate.
What is the SMILES notation for ethyl 2-[[6-[2-(diphenylcarbamoyloxy)ethyl]-6-fluoro-7,8-dihydro-5H-naphthalen-1-yl]oxy]acetate?
The canonical SMILES for ethyl 2-[[6-[2-(diphenylcarbamoyloxy)ethyl]-6-fluoro-7,8-dihydro-5H-naphthalen-1-yl]oxy]acetate is CCOC(=O)COc1cccc2c1CCC(F)(CCOC(=O)N(c1ccccc1)c1ccccc1)C2.
What is the InChIKey of ethyl 2-[[6-[2-(diphenylcarbamoyloxy)ethyl]-6-fluoro-7,8-dihydro-5H-naphthalen-1-yl]oxy]acetate?
The InChIKey is LROFXBDWTWCGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FNO5/c1-2-34-27(32)21-36-26-15-9-10-22-20-29(30,17-16-25(22)26)18-19-35-28(33)31(23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-15H,2,16-21H2,1H3.
What are the key properties of ethyl 2-[[6-[2-(diphenylcarbamoyloxy)ethyl]-6-fluoro-7,8-dihydro-5H-naphthalen-1-yl]oxy]acetate?
ethyl 2-[[6-[2-(diphenylcarbamoyloxy)ethyl]-6-fluoro-7,8-dihydro-5H-naphthalen-1-yl]oxy]acetate has a molecular weight of 491.56 g/mol, XLogP of 6.19, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-[2-(diphenylcarbamoyloxy)ethyl]-6-fluoro-7,8-dihydro-5H-naphthalen-1-yl]oxy]acetate is sourced from PubChem (CID 67598975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).