ethyl 2-(7-methoxy-1H-isochromen-4-ylidene)acetate

C14H16O4 — CID 57084885

IUPACethyl 2-(7-methoxy-1H-isochromen-4-ylidene)acetate
SMILESCCOC(=O)C=C1COCc2cc(OC)ccc21
InChIInChI=1S/C14H16O4/c1-3-18-14(15)7-11-9-17-8-10-6-12(16-2)4-5-13(10)11/h4-7H,3,8-9H2,1-2H3
InChIKeyAWKWYEZSPMCKSH-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.17
Rot. Bonds3

About ethyl 2-(7-methoxy-1H-isochromen-4-ylidene)acetate

ethyl 2-(7-methoxy-1H-isochromen-4-ylidene)acetate (PubChem CID 57084885) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is ethyl 2-(7-methoxy-1H-isochromen-4-ylidene)acetate.

Molecular Properties

Compound Nameethyl 2-(7-methoxy-1H-isochromen-4-ylidene)acetate
PubChem CID57084885
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Nameethyl 2-(7-methoxy-1H-isochromen-4-ylidene)acetate
SMILESCCOC(=O)C=C1COCc2cc(OC)ccc21
InChIInChI=1S/C14H16O4/c1-3-18-14(15)7-11-9-17-8-10-6-12(16-2)4-5-13(10)11/h4-7H,3,8-9H2,1-2H3
InChIKeyAWKWYEZSPMCKSH-UHFFFAOYSA-N
XLogP2.17
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E)-2-[(2E)-2-[(4-methoxyphenyl)methylidene]cyclopentylidene]acetate
CID 10802142
(2E)-2-(5-methoxy-2,3-dihydroinden-1-ylidene)acetamide
CID 10888983
ethyl 2-[(3E,5E)-3,5-bis[(4-methoxyphenyl)methylidene]-4-oxocyclohexylidene]acetate
CID 10873464
ethyl (Z)-3-amino-3-[2-[2-[(Z)-1-amino-3-ethoxy-3-oxoprop-1-enyl]-4-methoxyphenyl]-5-methoxyphenyl]prop-2-enoate
CID 122400603
ethyl (2Z)-2-(2,3-dihydroinden-1-ylidene)acetate
CID 23288817
ethyl (2E)-2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)cyclopentylidene]acetate
CID 177463101
2-(5-methoxy-2,3-dihydroinden-1-ylidene)ethyl acetate
CID 174994017
9-methoxy-2-methyl-5,7-dihydro-[2]benzoxepino[5,4-c]pyridin-3-one
CID 140917431
diethyl 6-methoxyazulene-1,3-dicarboxylate
CID 101063451
4-(2-ethoxyprop-2-enylidene)-6-methoxy-2,3-dihydro-1H-naphthalene
CID 123998118
ethyl 2-hydroxy-2-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetate
CID 113325923
ethyl 2-[3-(4-methoxyphenyl)cyclopent-2-en-1-ylidene]acetate
CID 73188801

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(7-methoxy-1H-isochromen-4-ylidene)acetate?
The IUPAC name of ethyl 2-(7-methoxy-1H-isochromen-4-ylidene)acetate (CID 57084885) is ethyl 2-(7-methoxy-1H-isochromen-4-ylidene)acetate.
What is the SMILES notation for ethyl 2-(7-methoxy-1H-isochromen-4-ylidene)acetate?
The canonical SMILES for ethyl 2-(7-methoxy-1H-isochromen-4-ylidene)acetate is CCOC(=O)C=C1COCc2cc(OC)ccc21.
What is the InChIKey of ethyl 2-(7-methoxy-1H-isochromen-4-ylidene)acetate?
The InChIKey is AWKWYEZSPMCKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-3-18-14(15)7-11-9-17-8-10-6-12(16-2)4-5-13(10)11/h4-7H,3,8-9H2,1-2H3.
What are the key properties of ethyl 2-(7-methoxy-1H-isochromen-4-ylidene)acetate?
ethyl 2-(7-methoxy-1H-isochromen-4-ylidene)acetate has a molecular weight of 248.28 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(7-methoxy-1H-isochromen-4-ylidene)acetate is sourced from PubChem (CID 57084885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).