(3E)-6-chloro-3-[[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]methylidene]chromen-4-one

C24H16Cl2O4 — CID 45028757

IUPAC(3E)-6-chloro-3-[[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]methylidene]chromen-4-one
SMILESO=C(COc1cccc(/C=C2\COc3ccc(Cl)cc3C2=O)c1)c1ccc(Cl)cc1
InChIInChI=1S/C24H16Cl2O4/c25-18-6-4-16(5-7-18)22(27)14-29-20-3-1-2-15(11-20)10-17-13-30-23-9-8-19(26)12-21(23)24(17)28/h1-12H,13-14H2/b17-10+
InChIKeyYBSWZBLVUHORAI-LICLKQGHSA-N
MW439.29 g/mol
LogP5.91
Rot. Bonds5

About (3E)-6-chloro-3-[[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]methylidene]chromen-4-one

(3E)-6-chloro-3-[[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]methylidene]chromen-4-one (PubChem CID 45028757) has the molecular formula C24H16Cl2O4 and a molecular weight of 439.29 g/mol. Its IUPAC name is (3E)-6-chloro-3-[[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]methylidene]chromen-4-one.

Molecular Properties

Compound Name(3E)-6-chloro-3-[[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]methylidene]chromen-4-one
PubChem CID45028757
Molecular FormulaC24H16Cl2O4
Molecular Weight439.29 g/mol
Exact Mass438.04
IUPAC Name(3E)-6-chloro-3-[[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]methylidene]chromen-4-one
SMILESO=C(COc1cccc(/C=C2\COc3ccc(Cl)cc3C2=O)c1)c1ccc(Cl)cc1
InChIInChI=1S/C24H16Cl2O4/c25-18-6-4-16(5-7-18)22(27)14-29-20-3-1-2-15(11-20)10-17-13-30-23-9-8-19(26)12-21(23)24(17)28/h1-12H,13-14H2/b17-10+
InChIKeyYBSWZBLVUHORAI-LICLKQGHSA-N
XLogP5.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.29
LogP ≤ 55.91
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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Frequently Asked Questions

What is the IUPAC name of (3E)-6-chloro-3-[[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]methylidene]chromen-4-one?
The IUPAC name of (3E)-6-chloro-3-[[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]methylidene]chromen-4-one (CID 45028757) is (3E)-6-chloro-3-[[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]methylidene]chromen-4-one.
What is the SMILES notation for (3E)-6-chloro-3-[[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]methylidene]chromen-4-one?
The canonical SMILES for (3E)-6-chloro-3-[[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]methylidene]chromen-4-one is O=C(COc1cccc(/C=C2\COc3ccc(Cl)cc3C2=O)c1)c1ccc(Cl)cc1.
What is the InChIKey of (3E)-6-chloro-3-[[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]methylidene]chromen-4-one?
The InChIKey is YBSWZBLVUHORAI-LICLKQGHSA-N. The full InChI is InChI=1S/C24H16Cl2O4/c25-18-6-4-16(5-7-18)22(27)14-29-20-3-1-2-15(11-20)10-17-13-30-23-9-8-19(26)12-21(23)24(17)28/h1-12H,13-14H2/b17-10+.
What are the key properties of (3E)-6-chloro-3-[[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]methylidene]chromen-4-one?
(3E)-6-chloro-3-[[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]methylidene]chromen-4-one has a molecular weight of 439.29 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-chloro-3-[[3-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]methylidene]chromen-4-one is sourced from PubChem (CID 45028757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).