ethyl 2-[[6-(benzhydryloxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate

C28H29NO5 — CID 70187766

IUPACethyl 2-[[6-(benzhydryloxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate
SMILESCCOC(=O)COc1cccc2c1CCC(NC(=O)OC(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C28H29NO5/c1-2-32-26(30)19-33-25-15-9-14-22-18-23(16-17-24(22)25)29-28(31)34-27(20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-15,23,27H,2,16-19H2,1H3,(H,29,31)
InChIKeyCZUGDOVJARMJRT-UHFFFAOYSA-N
MW459.54 g/mol
LogP5.00
Rot. Bonds8

About ethyl 2-[[6-(benzhydryloxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate

ethyl 2-[[6-(benzhydryloxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate (PubChem CID 70187766) has the molecular formula C28H29NO5 and a molecular weight of 459.54 g/mol. Its IUPAC name is ethyl 2-[[6-(benzhydryloxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[[6-(benzhydryloxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate
PubChem CID70187766
Molecular FormulaC28H29NO5
Molecular Weight459.54 g/mol
Exact Mass459.20
IUPAC Nameethyl 2-[[6-(benzhydryloxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate
SMILESCCOC(=O)COc1cccc2c1CCC(NC(=O)OC(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C28H29NO5/c1-2-32-26(30)19-33-25-15-9-14-22-18-23(16-17-24(22)25)29-28(31)34-27(20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-15,23,27H,2,16-19H2,1H3,(H,29,31)
InChIKeyCZUGDOVJARMJRT-UHFFFAOYSA-N
XLogP5.00
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[6-(benzhydryloxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate with MolForge

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Related Compounds

ethyl 2-[(6-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetate
CID 67613778
methyl 2-[[6-[3-(benzhydryloxyamino)propa-1,2-dienyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate
CID 57279305
2-[[6-[(E)-2-(benzhydryloxyamino)prop-1-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 19377540
benzhydryl N-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]carbamate
CID 70187498
propan-2-yl N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamate
CID 116655524
N-(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propanamide
CID 67469984
2-[[6-(4-benzhydryloxyhexyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 54498262
2-[[6-(4-benzhydryloxyhex-1-enyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 57306674
methyl 2-[[6-[[benzhydrylcarbamoyl(methyl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate
CID 139633003
2-[[6-[[3,3-diphenylpropanoyl(methyl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 23355363
methyl 2-[[6-[[[2-(N-phenylanilino)acetyl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate
CID 139633005
2-[[6-[(E)-3-amino-1-aminooxy-1-oxo-4,4-diphenylbut-2-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 67785495

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-(benzhydryloxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate?
The IUPAC name of ethyl 2-[[6-(benzhydryloxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate (CID 70187766) is ethyl 2-[[6-(benzhydryloxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate.
What is the SMILES notation for ethyl 2-[[6-(benzhydryloxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate?
The canonical SMILES for ethyl 2-[[6-(benzhydryloxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate is CCOC(=O)COc1cccc2c1CCC(NC(=O)OC(c1ccccc1)c1ccccc1)C2.
What is the InChIKey of ethyl 2-[[6-(benzhydryloxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate?
The InChIKey is CZUGDOVJARMJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO5/c1-2-32-26(30)19-33-25-15-9-14-22-18-23(16-17-24(22)25)29-28(31)34-27(20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-15,23,27H,2,16-19H2,1H3,(H,29,31).
What are the key properties of ethyl 2-[[6-(benzhydryloxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate?
ethyl 2-[[6-(benzhydryloxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate has a molecular weight of 459.54 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-(benzhydryloxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate is sourced from PubChem (CID 70187766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).