ethyl 2-[5-benzyl-4-(methoxymethoxy)-3-propylnaphthalen-1-yl]-2-oxoacetate

C26H28O5 — CID 19022341

IUPACethyl 2-[5-benzyl-4-(methoxymethoxy)-3-propylnaphthalen-1-yl]-2-oxoacetate
SMILESCCCc1cc(C(=O)C(=O)OCC)c2cccc(Cc3ccccc3)c2c1OCOC
InChIInChI=1S/C26H28O5/c1-4-10-20-16-22(24(27)26(28)30-5-2)21-14-9-13-19(15-18-11-7-6-8-12-18)23(21)25(20)31-17-29-3/h6-9,11-14,16H,4-5,10,15,17H2,1-3H3
InChIKeyOXNMAOIGKKKIKW-UHFFFAOYSA-N
MW420.51 g/mol
LogP5.11
Rot. Bonds10

About ethyl 2-[5-benzyl-4-(methoxymethoxy)-3-propylnaphthalen-1-yl]-2-oxoacetate

ethyl 2-[5-benzyl-4-(methoxymethoxy)-3-propylnaphthalen-1-yl]-2-oxoacetate (PubChem CID 19022341) has the molecular formula C26H28O5 and a molecular weight of 420.51 g/mol. Its IUPAC name is ethyl 2-[5-benzyl-4-(methoxymethoxy)-3-propylnaphthalen-1-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[5-benzyl-4-(methoxymethoxy)-3-propylnaphthalen-1-yl]-2-oxoacetate
PubChem CID19022341
Molecular FormulaC26H28O5
Molecular Weight420.51 g/mol
Exact Mass420.19
IUPAC Nameethyl 2-[5-benzyl-4-(methoxymethoxy)-3-propylnaphthalen-1-yl]-2-oxoacetate
SMILESCCCc1cc(C(=O)C(=O)OCC)c2cccc(Cc3ccccc3)c2c1OCOC
InChIInChI=1S/C26H28O5/c1-4-10-20-16-22(24(27)26(28)30-5-2)21-14-9-13-19(15-18-11-7-6-8-12-18)23(21)25(20)31-17-29-3/h6-9,11-14,16H,4-5,10,15,17H2,1-3H3
InChIKeyOXNMAOIGKKKIKW-UHFFFAOYSA-N
XLogP5.11
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[5-[(4-chlorophenyl)methyl]-3-methoxy-4-(methoxymethoxy)naphthalen-1-yl]-2-oxoacetate
CID 19022302
ethyl (Z)-3-[5-ethyl-3-methoxy-4-(methoxymethoxy)naphthalen-1-yl]-2-methylprop-2-enoate
CID 10316348
1-benzyl-2,3-dipropylbenzene
CID 22920914
ethyl 2-(2-methoxy-3-methylphenyl)-2-oxoacetate
CID 117317826
ethyl 2-[2-(aminomethyl)phenyl]-2-oxoacetate
CID 174607647
ethyl N-(4-benzyl-3-propylphenyl)carbamate
CID 159677631
4,5-dibenzyl-3-butylnaphthalene-2-carboxylic acid
CID 141413364
carbonic acid;ethyl 2-propylbenzoate
CID 174721035
ethyl (E)-3-[3-ethoxy-5-ethyl-4-(methoxymethoxy)naphthalen-1-yl]prop-2-enoate
CID 10338451
ethyl 2-[3-(methoxymethyl)phenyl]-2-oxoacetate
CID 117317819
methyl 2-(3-benzyl-5-methyl-1H-pyrrol-2-yl)-2-oxoacetate
CID 70439995
ethyl 3-phenyl-2-sulfanylidenepropanoate
CID 54295653

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-benzyl-4-(methoxymethoxy)-3-propylnaphthalen-1-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[5-benzyl-4-(methoxymethoxy)-3-propylnaphthalen-1-yl]-2-oxoacetate (CID 19022341) is ethyl 2-[5-benzyl-4-(methoxymethoxy)-3-propylnaphthalen-1-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[5-benzyl-4-(methoxymethoxy)-3-propylnaphthalen-1-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[5-benzyl-4-(methoxymethoxy)-3-propylnaphthalen-1-yl]-2-oxoacetate is CCCc1cc(C(=O)C(=O)OCC)c2cccc(Cc3ccccc3)c2c1OCOC.
What is the InChIKey of ethyl 2-[5-benzyl-4-(methoxymethoxy)-3-propylnaphthalen-1-yl]-2-oxoacetate?
The InChIKey is OXNMAOIGKKKIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O5/c1-4-10-20-16-22(24(27)26(28)30-5-2)21-14-9-13-19(15-18-11-7-6-8-12-18)23(21)25(20)31-17-29-3/h6-9,11-14,16H,4-5,10,15,17H2,1-3H3.
What are the key properties of ethyl 2-[5-benzyl-4-(methoxymethoxy)-3-propylnaphthalen-1-yl]-2-oxoacetate?
ethyl 2-[5-benzyl-4-(methoxymethoxy)-3-propylnaphthalen-1-yl]-2-oxoacetate has a molecular weight of 420.51 g/mol, XLogP of 5.11, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-benzyl-4-(methoxymethoxy)-3-propylnaphthalen-1-yl]-2-oxoacetate is sourced from PubChem (CID 19022341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).