(2S,3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-2-phenylchromen-4-one

C23H16O4 — CID 6977118

IUPAC(2S,3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-2-phenylchromen-4-one
SMILESO=C1/C(=C\c2ccc3c(c2)OCO3)[C@H](c2ccccc2)Oc2ccccc21
InChIInChI=1S/C23H16O4/c24-22-17-8-4-5-9-19(17)27-23(16-6-2-1-3-7-16)18(22)12-15-10-11-20-21(13-15)26-14-25-20/h1-13,23H,14H2/b18-12+/t23-/m0/s1
InChIKeyWYGWELPFUYJZON-SJQUQUAPSA-N
MW356.38 g/mol
LogP4.82
Rot. Bonds2

About (2S,3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-2-phenylchromen-4-one

(2S,3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-2-phenylchromen-4-one (PubChem CID 6977118) has the molecular formula C23H16O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is (2S,3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-2-phenylchromen-4-one.

Molecular Properties

Compound Name(2S,3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-2-phenylchromen-4-one
PubChem CID6977118
Molecular FormulaC23H16O4
Molecular Weight356.38 g/mol
Exact Mass356.10
IUPAC Name(2S,3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-2-phenylchromen-4-one
SMILESO=C1/C(=C\c2ccc3c(c2)OCO3)[C@H](c2ccccc2)Oc2ccccc21
InChIInChI=1S/C23H16O4/c24-22-17-8-4-5-9-19(17)27-23(16-6-2-1-3-7-16)18(22)12-15-10-11-20-21(13-15)26-14-25-20/h1-13,23H,14H2/b18-12+/t23-/m0/s1
InChIKeyWYGWELPFUYJZON-SJQUQUAPSA-N
XLogP4.82
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 54.82
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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Related Compounds

(2R,3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-2-phenylchromen-4-one
CID 6977119
(2S,3E)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-phenylchromen-4-one
CID 7998178
3-[(4-fluorophenyl)methylidene]-2-phenylchromen-4-one
CID 2802336
2-phenyl-3-[(4-propan-2-ylphenyl)methylidene]chromen-4-one
CID 2802342
3-[(3-methoxyphenyl)methylidene]-2-phenylchromen-4-one
CID 2728586
(2R,3Z)-2-(4-bromophenyl)-3-[(4-bromophenyl)methylidene]chromen-4-one
CID 42066606
(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-1-benzofuran-3-one
CID 14547034
(3Z)-3-benzylidene-6-hydroxy-2-phenylchromen-4-one
CID 14068741
(2S,3Z)-3-(furan-2-ylmethylidene)-2-phenylchromen-4-one
CID 838807
(2R,3Z)-2-phenyl-3-(thiophen-2-ylmethylidene)chromen-4-one
CID 2101188
(2R)-2-phenyl-3-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]chromen-4-one
CID 7036488
3-(1,3-benzodioxol-5-ylmethylidene)-2-benzofuran-1-one
CID 71353553

Frequently Asked Questions

What is the IUPAC name of (2S,3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-2-phenylchromen-4-one?
The IUPAC name of (2S,3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-2-phenylchromen-4-one (CID 6977118) is (2S,3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-2-phenylchromen-4-one.
What is the SMILES notation for (2S,3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-2-phenylchromen-4-one?
The canonical SMILES for (2S,3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-2-phenylchromen-4-one is O=C1/C(=C\c2ccc3c(c2)OCO3)[C@H](c2ccccc2)Oc2ccccc21.
What is the InChIKey of (2S,3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-2-phenylchromen-4-one?
The InChIKey is WYGWELPFUYJZON-SJQUQUAPSA-N. The full InChI is InChI=1S/C23H16O4/c24-22-17-8-4-5-9-19(17)27-23(16-6-2-1-3-7-16)18(22)12-15-10-11-20-21(13-15)26-14-25-20/h1-13,23H,14H2/b18-12+/t23-/m0/s1.
What are the key properties of (2S,3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-2-phenylchromen-4-one?
(2S,3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-2-phenylchromen-4-one has a molecular weight of 356.38 g/mol, XLogP of 4.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-2-phenylchromen-4-one is sourced from PubChem (CID 6977118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).