ethyl (3Z)-3-(1-hydroxyethylidene)-5-methoxy-1-phenyl-1,2-dihydroindene-2-carboxylate

C21H22O4 — CID 143123781

IUPACethyl (3Z)-3-(1-hydroxyethylidene)-5-methoxy-1-phenyl-1,2-dihydroindene-2-carboxylate
SMILESCCOC(=O)C1/C(=C(\C)O)c2cc(OC)ccc2C1c1ccccc1
InChIInChI=1S/C21H22O4/c1-4-25-21(23)20-18(13(2)22)17-12-15(24-3)10-11-16(17)19(20)14-8-6-5-7-9-14/h5-12,19-20,22H,4H2,1-3H3/b18-13+
InChIKeyLBEWTGHQLXNFFX-QGOAFFKASA-N
MW338.40 g/mol
LogP4.31
Rot. Bonds4

About ethyl (3Z)-3-(1-hydroxyethylidene)-5-methoxy-1-phenyl-1,2-dihydroindene-2-carboxylate

ethyl (3Z)-3-(1-hydroxyethylidene)-5-methoxy-1-phenyl-1,2-dihydroindene-2-carboxylate (PubChem CID 143123781) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is ethyl (3Z)-3-(1-hydroxyethylidene)-5-methoxy-1-phenyl-1,2-dihydroindene-2-carboxylate.

Molecular Properties

Compound Nameethyl (3Z)-3-(1-hydroxyethylidene)-5-methoxy-1-phenyl-1,2-dihydroindene-2-carboxylate
PubChem CID143123781
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Nameethyl (3Z)-3-(1-hydroxyethylidene)-5-methoxy-1-phenyl-1,2-dihydroindene-2-carboxylate
SMILESCCOC(=O)C1/C(=C(\C)O)c2cc(OC)ccc2C1c1ccccc1
InChIInChI=1S/C21H22O4/c1-4-25-21(23)20-18(13(2)22)17-12-15(24-3)10-11-16(17)19(20)14-8-6-5-7-9-14/h5-12,19-20,22H,4H2,1-3H3/b18-13+
InChIKeyLBEWTGHQLXNFFX-QGOAFFKASA-N
XLogP4.31
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (3Z)-3-(1-hydroxyethylidene)-5-methoxy-1-phenyl-1,2-dihydroindene-2-carboxylate?
The IUPAC name of ethyl (3Z)-3-(1-hydroxyethylidene)-5-methoxy-1-phenyl-1,2-dihydroindene-2-carboxylate (CID 143123781) is ethyl (3Z)-3-(1-hydroxyethylidene)-5-methoxy-1-phenyl-1,2-dihydroindene-2-carboxylate.
What is the SMILES notation for ethyl (3Z)-3-(1-hydroxyethylidene)-5-methoxy-1-phenyl-1,2-dihydroindene-2-carboxylate?
The canonical SMILES for ethyl (3Z)-3-(1-hydroxyethylidene)-5-methoxy-1-phenyl-1,2-dihydroindene-2-carboxylate is CCOC(=O)C1/C(=C(\C)O)c2cc(OC)ccc2C1c1ccccc1.
What is the InChIKey of ethyl (3Z)-3-(1-hydroxyethylidene)-5-methoxy-1-phenyl-1,2-dihydroindene-2-carboxylate?
The InChIKey is LBEWTGHQLXNFFX-QGOAFFKASA-N. The full InChI is InChI=1S/C21H22O4/c1-4-25-21(23)20-18(13(2)22)17-12-15(24-3)10-11-16(17)19(20)14-8-6-5-7-9-14/h5-12,19-20,22H,4H2,1-3H3/b18-13+.
What are the key properties of ethyl (3Z)-3-(1-hydroxyethylidene)-5-methoxy-1-phenyl-1,2-dihydroindene-2-carboxylate?
ethyl (3Z)-3-(1-hydroxyethylidene)-5-methoxy-1-phenyl-1,2-dihydroindene-2-carboxylate has a molecular weight of 338.40 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3Z)-3-(1-hydroxyethylidene)-5-methoxy-1-phenyl-1,2-dihydroindene-2-carboxylate is sourced from PubChem (CID 143123781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).