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

C21H26O5 — CID 10066966

IUPACethyl (E)-3-[5-ethyl-3-methoxy-4-(methoxymethoxy)naphthalen-1-yl]but-2-enoate
SMILESCCOC(=O)/C=C(\C)c1cc(OC)c(OCOC)c2c(CC)cccc12
InChIInChI=1S/C21H26O5/c1-6-15-9-8-10-16-17(14(3)11-19(22)25-7-2)12-18(24-5)21(20(15)16)26-13-23-4/h8-12H,6-7,13H2,1-5H3/b14-11+
InChIKeyCOTIDJUAYVDHFF-SDNWHVSQSA-N
MW358.43 g/mol
LogP4.36
Rot. Bonds8

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

ethyl (E)-3-[5-ethyl-3-methoxy-4-(methoxymethoxy)naphthalen-1-yl]but-2-enoate (PubChem CID 10066966) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is ethyl (E)-3-[5-ethyl-3-methoxy-4-(methoxymethoxy)naphthalen-1-yl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[5-ethyl-3-methoxy-4-(methoxymethoxy)naphthalen-1-yl]but-2-enoate
PubChem CID10066966
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Nameethyl (E)-3-[5-ethyl-3-methoxy-4-(methoxymethoxy)naphthalen-1-yl]but-2-enoate
SMILESCCOC(=O)/C=C(\C)c1cc(OC)c(OCOC)c2c(CC)cccc12
InChIInChI=1S/C21H26O5/c1-6-15-9-8-10-16-17(14(3)11-19(22)25-7-2)12-18(24-5)21(20(15)16)26-13-23-4/h8-12H,6-7,13H2,1-5H3/b14-11+
InChIKeyCOTIDJUAYVDHFF-SDNWHVSQSA-N
XLogP4.36
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
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-methoxy-4-(methoxymethoxy)naphthalen-1-yl]-2-methylprop-2-enoate
CID 10316348
ethyl 2-[5-[(4-chlorophenyl)methyl]-3-methoxy-4-(methoxymethoxy)naphthalen-1-yl]-2-oxoacetate
CID 19022302
ethyl (E)-3-[3-ethoxy-5-ethyl-4-(methoxymethoxy)naphthalen-1-yl]prop-2-enoate
CID 10338451
ethyl (Z)-3-[5-ethyl-3-(2-methoxyethoxy)-4-(methoxymethoxy)naphthalen-1-yl]prop-2-enoate
CID 10385609
ethyl (E)-3-[3-methoxy-4-(methoxymethoxy)-5-methylnaphthalen-1-yl]prop-2-enoate
CID 10019525
(Z)-3-[5-ethyl-3-methoxy-4-(methoxymethoxy)naphthalen-1-yl]-2-phenylprop-2-enoic acid
CID 11741233
ethyl (Z)-3-[5-ethyl-4-(methoxymethoxy)-3-pentoxynaphthalen-1-yl]prop-2-enoate
CID 10250397
ethyl 3-[2-(methoxymethoxy)-3-methylphenyl]-3-(2-methoxyphenyl)prop-2-enoate
CID 54221000
ethyl (Z)-3-[3-methoxy-4-(methoxymethoxy)naphthalen-1-yl]prop-2-enoate
CID 10425877
(2Z)-2-[[3-methoxy-4-(methoxymethoxy)-5-propylnaphthalen-1-yl]methylidene]butanoic acid
CID 10383765
ethyl 2-[5-benzyl-4-(methoxymethoxy)-3-propylnaphthalen-1-yl]-2-oxoacetate
CID 19022341
5-ethyl-4-(methoxymethoxy)-3-pentoxynaphthalene-1-carbaldehyde
CID 10471842

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[5-ethyl-3-methoxy-4-(methoxymethoxy)naphthalen-1-yl]but-2-enoate?
The IUPAC name of ethyl (E)-3-[5-ethyl-3-methoxy-4-(methoxymethoxy)naphthalen-1-yl]but-2-enoate (CID 10066966) is ethyl (E)-3-[5-ethyl-3-methoxy-4-(methoxymethoxy)naphthalen-1-yl]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-[5-ethyl-3-methoxy-4-(methoxymethoxy)naphthalen-1-yl]but-2-enoate?
The canonical SMILES for ethyl (E)-3-[5-ethyl-3-methoxy-4-(methoxymethoxy)naphthalen-1-yl]but-2-enoate is CCOC(=O)/C=C(\C)c1cc(OC)c(OCOC)c2c(CC)cccc12.
What is the InChIKey of ethyl (E)-3-[5-ethyl-3-methoxy-4-(methoxymethoxy)naphthalen-1-yl]but-2-enoate?
The InChIKey is COTIDJUAYVDHFF-SDNWHVSQSA-N. The full InChI is InChI=1S/C21H26O5/c1-6-15-9-8-10-16-17(14(3)11-19(22)25-7-2)12-18(24-5)21(20(15)16)26-13-23-4/h8-12H,6-7,13H2,1-5H3/b14-11+.
What are the key properties of ethyl (E)-3-[5-ethyl-3-methoxy-4-(methoxymethoxy)naphthalen-1-yl]but-2-enoate?
ethyl (E)-3-[5-ethyl-3-methoxy-4-(methoxymethoxy)naphthalen-1-yl]but-2-enoate has a molecular weight of 358.43 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[5-ethyl-3-methoxy-4-(methoxymethoxy)naphthalen-1-yl]but-2-enoate is sourced from PubChem (CID 10066966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).