4-ethylidene-8-[4-hydroxy-2-(methoxymethyl)phenyl]-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-7-one

C21H25NO4 — CID 78385261

IUPAC4-ethylidene-8-[4-hydroxy-2-(methoxymethyl)phenyl]-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-7-one
SMILESCC=C1CN2C(=O)C3(c4ccc(O)cc4COC)CC2C2COC3CC12
InChIInChI=1S/C21H25NO4/c1-3-12-9-22-18-8-21(20(22)24,19-7-15(12)16(18)11-26-19)17-5-4-14(23)6-13(17)10-25-2/h3-6,15-16,18-19,23H,7-11H2,1-2H3
InChIKeyDPANNHCWWLPIRF-UHFFFAOYSA-N
MW355.43 g/mol
LogP2.37
Rot. Bonds3

About 4-ethylidene-8-[4-hydroxy-2-(methoxymethyl)phenyl]-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-7-one

4-ethylidene-8-[4-hydroxy-2-(methoxymethyl)phenyl]-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-7-one (PubChem CID 78385261) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 4-ethylidene-8-[4-hydroxy-2-(methoxymethyl)phenyl]-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-7-one.

Molecular Properties

Compound Name4-ethylidene-8-[4-hydroxy-2-(methoxymethyl)phenyl]-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-7-one
PubChem CID78385261
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name4-ethylidene-8-[4-hydroxy-2-(methoxymethyl)phenyl]-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-7-one
SMILESCC=C1CN2C(=O)C3(c4ccc(O)cc4COC)CC2C2COC3CC12
InChIInChI=1S/C21H25NO4/c1-3-12-9-22-18-8-21(20(22)24,19-7-15(12)16(18)11-26-19)17-5-4-14(23)6-13(17)10-25-2/h3-6,15-16,18-19,23H,7-11H2,1-2H3
InChIKeyDPANNHCWWLPIRF-UHFFFAOYSA-N
XLogP2.37
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethylidene-8-[4-hydroxy-2-(methoxymethyl)phenyl]-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-7-one?
The IUPAC name of 4-ethylidene-8-[4-hydroxy-2-(methoxymethyl)phenyl]-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-7-one (CID 78385261) is 4-ethylidene-8-[4-hydroxy-2-(methoxymethyl)phenyl]-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-7-one.
What is the SMILES notation for 4-ethylidene-8-[4-hydroxy-2-(methoxymethyl)phenyl]-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-7-one?
The canonical SMILES for 4-ethylidene-8-[4-hydroxy-2-(methoxymethyl)phenyl]-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-7-one is CC=C1CN2C(=O)C3(c4ccc(O)cc4COC)CC2C2COC3CC12.
What is the InChIKey of 4-ethylidene-8-[4-hydroxy-2-(methoxymethyl)phenyl]-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-7-one?
The InChIKey is DPANNHCWWLPIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-3-12-9-22-18-8-21(20(22)24,19-7-15(12)16(18)11-26-19)17-5-4-14(23)6-13(17)10-25-2/h3-6,15-16,18-19,23H,7-11H2,1-2H3.
What are the key properties of 4-ethylidene-8-[4-hydroxy-2-(methoxymethyl)phenyl]-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-7-one?
4-ethylidene-8-[4-hydroxy-2-(methoxymethyl)phenyl]-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-7-one has a molecular weight of 355.43 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylidene-8-[4-hydroxy-2-(methoxymethyl)phenyl]-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-7-one is sourced from PubChem (CID 78385261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).