ethyl 2-[benzyl-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]acetate

C32H39NO4 — CID 21046510

IUPACethyl 2-[benzyl-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)C(=O)c1ccc(Cc2cc3c(cc2C)C(C)(C)CCC3(C)C)o1
InChIInChI=1S/C32H39NO4/c1-7-36-29(34)21-33(20-23-11-9-8-10-12-23)30(35)28-14-13-25(37-28)18-24-19-27-26(17-22(24)2)31(3,4)15-16-32(27,5)6/h8-14,17,19H,7,15-16,18,20-21H2,1-6H3
InChIKeyJFAYMFHHGDEDHZ-UHFFFAOYSA-N
MW501.67 g/mol
LogP6.73
Rot. Bonds8

About ethyl 2-[benzyl-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]acetate

ethyl 2-[benzyl-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]acetate (PubChem CID 21046510) has the molecular formula C32H39NO4 and a molecular weight of 501.67 g/mol. Its IUPAC name is ethyl 2-[benzyl-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[benzyl-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]acetate
PubChem CID21046510
Molecular FormulaC32H39NO4
Molecular Weight501.67 g/mol
Exact Mass501.29
IUPAC Nameethyl 2-[benzyl-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)C(=O)c1ccc(Cc2cc3c(cc2C)C(C)(C)CCC3(C)C)o1
InChIInChI=1S/C32H39NO4/c1-7-36-29(34)21-33(20-23-11-9-8-10-12-23)30(35)28-14-13-25(37-28)18-24-19-27-26(17-22(24)2)31(3,4)15-16-32(27,5)6/h8-14,17,19H,7,15-16,18,20-21H2,1-6H3
InChIKeyJFAYMFHHGDEDHZ-UHFFFAOYSA-N
XLogP6.73
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.67
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[benzyl-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]acetate with MolForge

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Related Compounds

ethyl 2-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]-(pyridin-2-ylmethyl)amino]acetate
CID 21046511
N-benzyl-N-(2-morpholin-4-ylethyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21048292
N,N-bis(2-hydroxyethyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21048436
N-benzyl-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-[(1S)-1-phenylethyl]furan-2-carboxamide
CID 58696882
N-[(4-nitrophenyl)methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-propylfuran-2-carboxamide
CID 21048049
N-(1-benzylpyrrolidin-3-yl)-N-[(4-hydroxyphenyl)methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21046778
ethyl 4-[[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate
CID 21046387
ethyl 2-[benzyl-[4,6-dimethoxy-5-[[5-[(1,1,3,3,6-pentamethyl-2-benzofuran-5-yl)methyl]furan-2-carbonyl]amino]pyrimidin-2-yl]amino]acetate
CID 10218861
5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-[2-(2-phenoxyphenyl)ethyl]furan-2-carboxamide
CID 21045748
ethyl 2-[benzyl(furan-2-carbonyl)amino]acetate
CID 51095282
(4-hydroxy-4-phenylpiperidin-1-yl)-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]methanone
CID 21045697
N-[(2-chlorophenyl)methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047293

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzyl-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[benzyl-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]acetate (CID 21046510) is ethyl 2-[benzyl-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[benzyl-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[benzyl-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]acetate is CCOC(=O)CN(Cc1ccccc1)C(=O)c1ccc(Cc2cc3c(cc2C)C(C)(C)CCC3(C)C)o1.
What is the InChIKey of ethyl 2-[benzyl-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]acetate?
The InChIKey is JFAYMFHHGDEDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39NO4/c1-7-36-29(34)21-33(20-23-11-9-8-10-12-23)30(35)28-14-13-25(37-28)18-24-19-27-26(17-22(24)2)31(3,4)15-16-32(27,5)6/h8-14,17,19H,7,15-16,18,20-21H2,1-6H3.
What are the key properties of ethyl 2-[benzyl-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]acetate?
ethyl 2-[benzyl-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]acetate has a molecular weight of 501.67 g/mol, XLogP of 6.73, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzyl-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]acetate is sourced from PubChem (CID 21046510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).