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

C17H11ClO5 — CID 60602664

IUPAC(7E)-7-[(3-chloro-4-hydroxyphenyl)methylidene]-[1,3]dioxolo[4,5-g]chromen-8-one
SMILESO=C1/C(=C/c2ccc(O)c(Cl)c2)COc2cc3c(cc21)OCO3
InChIInChI=1S/C17H11ClO5/c18-12-4-9(1-2-13(12)19)3-10-7-21-14-6-16-15(22-8-23-16)5-11(14)17(10)20/h1-6,19H,7-8H2/b10-3+
InChIKeyIFWSXLARNYXWKI-XCVCLJGOSA-N
MW330.72 g/mol
LogP3.43
Rot. Bonds1

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

(7E)-7-[(3-chloro-4-hydroxyphenyl)methylidene]-[1,3]dioxolo[4,5-g]chromen-8-one (PubChem CID 60602664) has the molecular formula C17H11ClO5 and a molecular weight of 330.72 g/mol. Its IUPAC name is (7E)-7-[(3-chloro-4-hydroxyphenyl)methylidene]-[1,3]dioxolo[4,5-g]chromen-8-one.

Molecular Properties

Compound Name(7E)-7-[(3-chloro-4-hydroxyphenyl)methylidene]-[1,3]dioxolo[4,5-g]chromen-8-one
PubChem CID60602664
Molecular FormulaC17H11ClO5
Molecular Weight330.72 g/mol
Exact Mass330.03
IUPAC Name(7E)-7-[(3-chloro-4-hydroxyphenyl)methylidene]-[1,3]dioxolo[4,5-g]chromen-8-one
SMILESO=C1/C(=C/c2ccc(O)c(Cl)c2)COc2cc3c(cc21)OCO3
InChIInChI=1S/C17H11ClO5/c18-12-4-9(1-2-13(12)19)3-10-7-21-14-6-16-15(22-8-23-16)5-11(14)17(10)20/h1-6,19H,7-8H2/b10-3+
InChIKeyIFWSXLARNYXWKI-XCVCLJGOSA-N
XLogP3.43
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.72
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7E)-7-[(3-chloro-4-hydroxyphenyl)methylidene]-[1,3]dioxolo[4,5-g]chromen-8-one?
The IUPAC name of (7E)-7-[(3-chloro-4-hydroxyphenyl)methylidene]-[1,3]dioxolo[4,5-g]chromen-8-one (CID 60602664) is (7E)-7-[(3-chloro-4-hydroxyphenyl)methylidene]-[1,3]dioxolo[4,5-g]chromen-8-one.
What is the SMILES notation for (7E)-7-[(3-chloro-4-hydroxyphenyl)methylidene]-[1,3]dioxolo[4,5-g]chromen-8-one?
The canonical SMILES for (7E)-7-[(3-chloro-4-hydroxyphenyl)methylidene]-[1,3]dioxolo[4,5-g]chromen-8-one is O=C1/C(=C/c2ccc(O)c(Cl)c2)COc2cc3c(cc21)OCO3.
What is the InChIKey of (7E)-7-[(3-chloro-4-hydroxyphenyl)methylidene]-[1,3]dioxolo[4,5-g]chromen-8-one?
The InChIKey is IFWSXLARNYXWKI-XCVCLJGOSA-N. The full InChI is InChI=1S/C17H11ClO5/c18-12-4-9(1-2-13(12)19)3-10-7-21-14-6-16-15(22-8-23-16)5-11(14)17(10)20/h1-6,19H,7-8H2/b10-3+.
What are the key properties of (7E)-7-[(3-chloro-4-hydroxyphenyl)methylidene]-[1,3]dioxolo[4,5-g]chromen-8-one?
(7E)-7-[(3-chloro-4-hydroxyphenyl)methylidene]-[1,3]dioxolo[4,5-g]chromen-8-one has a molecular weight of 330.72 g/mol, XLogP of 3.43, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-7-[(3-chloro-4-hydroxyphenyl)methylidene]-[1,3]dioxolo[4,5-g]chromen-8-one is sourced from PubChem (CID 60602664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).