2-[[6-(diphenylcarbamoyloxymethyl)-7,8-dihydronaphthalen-1-yl]oxy]acetic acid

C26H23NO5 — CID 19082464

IUPAC2-[[6-(diphenylcarbamoyloxymethyl)-7,8-dihydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCC(COC(=O)N(c1ccccc1)c1ccccc1)=C2
InChIInChI=1S/C26H23NO5/c28-25(29)18-31-24-13-7-8-20-16-19(14-15-23(20)24)17-32-26(30)27(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-13,16H,14-15,17-18H2,(H,28,29)
InChIKeyZSJIPPDUEJOCNN-UHFFFAOYSA-N
MW429.47 g/mol
LogP5.45
Rot. Bonds7

About 2-[[6-(diphenylcarbamoyloxymethyl)-7,8-dihydronaphthalen-1-yl]oxy]acetic acid

2-[[6-(diphenylcarbamoyloxymethyl)-7,8-dihydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 19082464) has the molecular formula C26H23NO5 and a molecular weight of 429.47 g/mol. Its IUPAC name is 2-[[6-(diphenylcarbamoyloxymethyl)-7,8-dihydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[6-(diphenylcarbamoyloxymethyl)-7,8-dihydronaphthalen-1-yl]oxy]acetic acid
PubChem CID19082464
Molecular FormulaC26H23NO5
Molecular Weight429.47 g/mol
Exact Mass429.16
IUPAC Name2-[[6-(diphenylcarbamoyloxymethyl)-7,8-dihydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCC(COC(=O)N(c1ccccc1)c1ccccc1)=C2
InChIInChI=1S/C26H23NO5/c28-25(29)18-31-24-13-7-8-20-16-19(14-15-23(20)24)17-32-26(30)27(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-13,16H,14-15,17-18H2,(H,28,29)
InChIKeyZSJIPPDUEJOCNN-UHFFFAOYSA-N
XLogP5.45
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.47
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-[[(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
2-[[4-[[(4-Methoxyphenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid
CID 44235044
[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 2-[[6-(diphenylcarbamoyloxymethyl)-7,8-dihydronaphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[6-(diphenylcarbamoyloxymethyl)-7,8-dihydronaphthalen-1-yl]oxy]acetic acid (CID 19082464) is 2-[[6-(diphenylcarbamoyloxymethyl)-7,8-dihydronaphthalen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[6-(diphenylcarbamoyloxymethyl)-7,8-dihydronaphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[6-(diphenylcarbamoyloxymethyl)-7,8-dihydronaphthalen-1-yl]oxy]acetic acid is O=C(O)COc1cccc2c1CCC(COC(=O)N(c1ccccc1)c1ccccc1)=C2.
What is the InChIKey of 2-[[6-(diphenylcarbamoyloxymethyl)-7,8-dihydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is ZSJIPPDUEJOCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO5/c28-25(29)18-31-24-13-7-8-20-16-19(14-15-23(20)24)17-32-26(30)27(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-13,16H,14-15,17-18H2,(H,28,29).
What are the key properties of 2-[[6-(diphenylcarbamoyloxymethyl)-7,8-dihydronaphthalen-1-yl]oxy]acetic acid?
2-[[6-(diphenylcarbamoyloxymethyl)-7,8-dihydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 429.47 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(diphenylcarbamoyloxymethyl)-7,8-dihydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 19082464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).