4-iodo-7,7-dimethyl-3-phenyl-10-thiophen-2-yl-8,10-dihydro-6H-pyrano[4,3-b]chromene-1,9-dione

C24H19IO4S — CID 71713947

IUPAC4-iodo-7,7-dimethyl-3-phenyl-10-thiophen-2-yl-8,10-dihydro-6H-pyrano[4,3-b]chromene-1,9-dione
SMILESCC1(C)CC(=O)C2=C(C1)Oc1c(I)c(-c3ccccc3)oc(=O)c1C2c1cccs1
InChIInChI=1S/C24H19IO4S/c1-24(2)11-14(26)17-15(12-24)28-22-19(18(17)16-9-6-10-30-16)23(27)29-21(20(22)25)13-7-4-3-5-8-13/h3-10,18H,11-12H2,1-2H3
InChIKeyKLFCAUZOAGBXDM-UHFFFAOYSA-N
MW530.38 g/mol
LogP6.14
Rot. Bonds2

About 4-iodo-7,7-dimethyl-3-phenyl-10-thiophen-2-yl-8,10-dihydro-6H-pyrano[4,3-b]chromene-1,9-dione

4-iodo-7,7-dimethyl-3-phenyl-10-thiophen-2-yl-8,10-dihydro-6H-pyrano[4,3-b]chromene-1,9-dione (PubChem CID 71713947) has the molecular formula C24H19IO4S and a molecular weight of 530.38 g/mol. Its IUPAC name is 4-iodo-7,7-dimethyl-3-phenyl-10-thiophen-2-yl-8,10-dihydro-6H-pyrano[4,3-b]chromene-1,9-dione.

Molecular Properties

Compound Name4-iodo-7,7-dimethyl-3-phenyl-10-thiophen-2-yl-8,10-dihydro-6H-pyrano[4,3-b]chromene-1,9-dione
PubChem CID71713947
Molecular FormulaC24H19IO4S
Molecular Weight530.38 g/mol
Exact Mass530.00
IUPAC Name4-iodo-7,7-dimethyl-3-phenyl-10-thiophen-2-yl-8,10-dihydro-6H-pyrano[4,3-b]chromene-1,9-dione
SMILESCC1(C)CC(=O)C2=C(C1)Oc1c(I)c(-c3ccccc3)oc(=O)c1C2c1cccs1
InChIInChI=1S/C24H19IO4S/c1-24(2)11-14(26)17-15(12-24)28-22-19(18(17)16-9-6-10-30-16)23(27)29-21(20(22)25)13-7-4-3-5-8-13/h3-10,18H,11-12H2,1-2H3
InChIKeyKLFCAUZOAGBXDM-UHFFFAOYSA-N
XLogP6.14
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.38
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-7,7-dimethyl-3-phenyl-10-thiophen-2-yl-8,10-dihydro-6H-pyrano[4,3-b]chromene-1,9-dione?
The IUPAC name of 4-iodo-7,7-dimethyl-3-phenyl-10-thiophen-2-yl-8,10-dihydro-6H-pyrano[4,3-b]chromene-1,9-dione (CID 71713947) is 4-iodo-7,7-dimethyl-3-phenyl-10-thiophen-2-yl-8,10-dihydro-6H-pyrano[4,3-b]chromene-1,9-dione.
What is the SMILES notation for 4-iodo-7,7-dimethyl-3-phenyl-10-thiophen-2-yl-8,10-dihydro-6H-pyrano[4,3-b]chromene-1,9-dione?
The canonical SMILES for 4-iodo-7,7-dimethyl-3-phenyl-10-thiophen-2-yl-8,10-dihydro-6H-pyrano[4,3-b]chromene-1,9-dione is CC1(C)CC(=O)C2=C(C1)Oc1c(I)c(-c3ccccc3)oc(=O)c1C2c1cccs1.
What is the InChIKey of 4-iodo-7,7-dimethyl-3-phenyl-10-thiophen-2-yl-8,10-dihydro-6H-pyrano[4,3-b]chromene-1,9-dione?
The InChIKey is KLFCAUZOAGBXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19IO4S/c1-24(2)11-14(26)17-15(12-24)28-22-19(18(17)16-9-6-10-30-16)23(27)29-21(20(22)25)13-7-4-3-5-8-13/h3-10,18H,11-12H2,1-2H3.
What are the key properties of 4-iodo-7,7-dimethyl-3-phenyl-10-thiophen-2-yl-8,10-dihydro-6H-pyrano[4,3-b]chromene-1,9-dione?
4-iodo-7,7-dimethyl-3-phenyl-10-thiophen-2-yl-8,10-dihydro-6H-pyrano[4,3-b]chromene-1,9-dione has a molecular weight of 530.38 g/mol, XLogP of 6.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-7,7-dimethyl-3-phenyl-10-thiophen-2-yl-8,10-dihydro-6H-pyrano[4,3-b]chromene-1,9-dione is sourced from PubChem (CID 71713947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).