ethyl (E)-3-[3-ethoxy-5-ethyl-4-(methoxymethoxy)naphthalen-1-yl]prop-2-enoate

C21H26O5 — CID 10338451

IUPACethyl (E)-3-[3-ethoxy-5-ethyl-4-(methoxymethoxy)naphthalen-1-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(OCC)c(OCOC)c2c(CC)cccc12
InChIInChI=1S/C21H26O5/c1-5-15-9-8-10-17-16(11-12-19(22)25-7-3)13-18(24-6-2)21(20(15)17)26-14-23-4/h8-13H,5-7,14H2,1-4H3/b12-11+
InChIKeyWSASAZSQTAOQHC-VAWYXSNFSA-N
MW358.43 g/mol
LogP4.36
Rot. Bonds9

About ethyl (E)-3-[3-ethoxy-5-ethyl-4-(methoxymethoxy)naphthalen-1-yl]prop-2-enoate

ethyl (E)-3-[3-ethoxy-5-ethyl-4-(methoxymethoxy)naphthalen-1-yl]prop-2-enoate (PubChem CID 10338451) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is ethyl (E)-3-[3-ethoxy-5-ethyl-4-(methoxymethoxy)naphthalen-1-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-ethoxy-5-ethyl-4-(methoxymethoxy)naphthalen-1-yl]prop-2-enoate
PubChem CID10338451
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Nameethyl (E)-3-[3-ethoxy-5-ethyl-4-(methoxymethoxy)naphthalen-1-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(OCC)c(OCOC)c2c(CC)cccc12
InChIInChI=1S/C21H26O5/c1-5-15-9-8-10-17-16(11-12-19(22)25-7-3)13-18(24-6-2)21(20(15)17)26-14-23-4/h8-13H,5-7,14H2,1-4H3/b12-11+
InChIKeyWSASAZSQTAOQHC-VAWYXSNFSA-N
XLogP4.36
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-3-[5-ethyl-3-(2-methoxyethoxy)-4-(methoxymethoxy)naphthalen-1-yl]prop-2-enoate
CID 10385609
ethyl (Z)-3-[5-ethyl-4-(methoxymethoxy)-3-pentoxynaphthalen-1-yl]prop-2-enoate
CID 10250397
ethyl (E)-3-[3-methoxy-4-(methoxymethoxy)-5-methylnaphthalen-1-yl]prop-2-enoate
CID 10019525
ethyl (Z)-3-[3-methoxy-4-(methoxymethoxy)naphthalen-1-yl]prop-2-enoate
CID 10425877
ethyl (E)-3-[5-ethyl-3-methoxy-4-(methoxymethoxy)naphthalen-1-yl]but-2-enoate
CID 10066966
(E)-3-(3-ethoxy-5-ethyl-4-hydroxynaphthalen-1-yl)prop-2-enoic acid
CID 11778745
5-ethyl-4-(methoxymethoxy)-3-pentoxynaphthalene-1-carbaldehyde
CID 10471842
ethyl 3-(2-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 70021024
ethyl (Z)-3-naphthalen-1-ylprop-2-enoate
CID 101030806
(2Z)-2-[[3-methoxy-4-(methoxymethoxy)-5-propylnaphthalen-1-yl]methylidene]butanoic acid
CID 10383765
[3-ethoxy-2-(methoxymethoxy)phenyl]methanol
CID 65364783
ethyl 3-dibenzofuran-4-ylprop-2-enoate
CID 169481101

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-ethoxy-5-ethyl-4-(methoxymethoxy)naphthalen-1-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[3-ethoxy-5-ethyl-4-(methoxymethoxy)naphthalen-1-yl]prop-2-enoate (CID 10338451) is ethyl (E)-3-[3-ethoxy-5-ethyl-4-(methoxymethoxy)naphthalen-1-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-ethoxy-5-ethyl-4-(methoxymethoxy)naphthalen-1-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-ethoxy-5-ethyl-4-(methoxymethoxy)naphthalen-1-yl]prop-2-enoate is CCOC(=O)/C=C/c1cc(OCC)c(OCOC)c2c(CC)cccc12.
What is the InChIKey of ethyl (E)-3-[3-ethoxy-5-ethyl-4-(methoxymethoxy)naphthalen-1-yl]prop-2-enoate?
The InChIKey is WSASAZSQTAOQHC-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H26O5/c1-5-15-9-8-10-17-16(11-12-19(22)25-7-3)13-18(24-6-2)21(20(15)17)26-14-23-4/h8-13H,5-7,14H2,1-4H3/b12-11+.
What are the key properties of ethyl (E)-3-[3-ethoxy-5-ethyl-4-(methoxymethoxy)naphthalen-1-yl]prop-2-enoate?
ethyl (E)-3-[3-ethoxy-5-ethyl-4-(methoxymethoxy)naphthalen-1-yl]prop-2-enoate has a molecular weight of 358.43 g/mol, XLogP of 4.36, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-ethoxy-5-ethyl-4-(methoxymethoxy)naphthalen-1-yl]prop-2-enoate is sourced from PubChem (CID 10338451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).