(7E)-7-[(4-piperidin-1-ylphenyl)methylidene]-[1,3]dioxolo[4,5-g]chromen-8-one

C22H21NO4 — CID 60602406

IUPAC(7E)-7-[(4-piperidin-1-ylphenyl)methylidene]-[1,3]dioxolo[4,5-g]chromen-8-one
SMILESO=C1/C(=C/c2ccc(N3CCCCC3)cc2)COc2cc3c(cc21)OCO3
InChIInChI=1S/C22H21NO4/c24-22-16(13-25-19-12-21-20(11-18(19)22)26-14-27-21)10-15-4-6-17(7-5-15)23-8-2-1-3-9-23/h4-7,10-12H,1-3,8-9,13-14H2/b16-10+
InChIKeySURFIIIZQQRGJZ-MHWRWJLKSA-N
MW363.41 g/mol
LogP4.06
Rot. Bonds2

About (7E)-7-[(4-piperidin-1-ylphenyl)methylidene]-[1,3]dioxolo[4,5-g]chromen-8-one

(7E)-7-[(4-piperidin-1-ylphenyl)methylidene]-[1,3]dioxolo[4,5-g]chromen-8-one (PubChem CID 60602406) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is (7E)-7-[(4-piperidin-1-ylphenyl)methylidene]-[1,3]dioxolo[4,5-g]chromen-8-one.

Molecular Properties

Compound Name(7E)-7-[(4-piperidin-1-ylphenyl)methylidene]-[1,3]dioxolo[4,5-g]chromen-8-one
PubChem CID60602406
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name(7E)-7-[(4-piperidin-1-ylphenyl)methylidene]-[1,3]dioxolo[4,5-g]chromen-8-one
SMILESO=C1/C(=C/c2ccc(N3CCCCC3)cc2)COc2cc3c(cc21)OCO3
InChIInChI=1S/C22H21NO4/c24-22-16(13-25-19-12-21-20(11-18(19)22)26-14-27-21)10-15-4-6-17(7-5-15)23-8-2-1-3-9-23/h4-7,10-12H,1-3,8-9,13-14H2/b16-10+
InChIKeySURFIIIZQQRGJZ-MHWRWJLKSA-N
XLogP4.06
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7E)-7-[(4-piperidin-1-ylphenyl)methylidene]-[1,3]dioxolo[4,5-g]chromen-8-one?
The IUPAC name of (7E)-7-[(4-piperidin-1-ylphenyl)methylidene]-[1,3]dioxolo[4,5-g]chromen-8-one (CID 60602406) is (7E)-7-[(4-piperidin-1-ylphenyl)methylidene]-[1,3]dioxolo[4,5-g]chromen-8-one.
What is the SMILES notation for (7E)-7-[(4-piperidin-1-ylphenyl)methylidene]-[1,3]dioxolo[4,5-g]chromen-8-one?
The canonical SMILES for (7E)-7-[(4-piperidin-1-ylphenyl)methylidene]-[1,3]dioxolo[4,5-g]chromen-8-one is O=C1/C(=C/c2ccc(N3CCCCC3)cc2)COc2cc3c(cc21)OCO3.
What is the InChIKey of (7E)-7-[(4-piperidin-1-ylphenyl)methylidene]-[1,3]dioxolo[4,5-g]chromen-8-one?
The InChIKey is SURFIIIZQQRGJZ-MHWRWJLKSA-N. The full InChI is InChI=1S/C22H21NO4/c24-22-16(13-25-19-12-21-20(11-18(19)22)26-14-27-21)10-15-4-6-17(7-5-15)23-8-2-1-3-9-23/h4-7,10-12H,1-3,8-9,13-14H2/b16-10+.
What are the key properties of (7E)-7-[(4-piperidin-1-ylphenyl)methylidene]-[1,3]dioxolo[4,5-g]chromen-8-one?
(7E)-7-[(4-piperidin-1-ylphenyl)methylidene]-[1,3]dioxolo[4,5-g]chromen-8-one has a molecular weight of 363.41 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-7-[(4-piperidin-1-ylphenyl)methylidene]-[1,3]dioxolo[4,5-g]chromen-8-one is sourced from PubChem (CID 60602406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).