2-[6-chloro-2-(4-methoxyphenyl)chromen-4-ylidene]indene-1,3-dione

C25H15ClO4 — CID 132568694

IUPAC2-[6-chloro-2-(4-methoxyphenyl)chromen-4-ylidene]indene-1,3-dione
SMILESCOc1ccc(C2=CC(=C3C(=O)c4ccccc4C3=O)c3cc(Cl)ccc3O2)cc1
InChIInChI=1S/C25H15ClO4/c1-29-16-9-6-14(7-10-16)22-13-20(19-12-15(26)8-11-21(19)30-22)23-24(27)17-4-2-3-5-18(17)25(23)28/h2-13H,1H3
InChIKeyDWMJMQSMEPWBIM-UHFFFAOYSA-N
MW414.84 g/mol
LogP5.61
Rot. Bonds2

About 2-[6-chloro-2-(4-methoxyphenyl)chromen-4-ylidene]indene-1,3-dione

2-[6-chloro-2-(4-methoxyphenyl)chromen-4-ylidene]indene-1,3-dione (PubChem CID 132568694) has the molecular formula C25H15ClO4 and a molecular weight of 414.84 g/mol. Its IUPAC name is 2-[6-chloro-2-(4-methoxyphenyl)chromen-4-ylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[6-chloro-2-(4-methoxyphenyl)chromen-4-ylidene]indene-1,3-dione
PubChem CID132568694
Molecular FormulaC25H15ClO4
Molecular Weight414.84 g/mol
Exact Mass414.07
IUPAC Name2-[6-chloro-2-(4-methoxyphenyl)chromen-4-ylidene]indene-1,3-dione
SMILESCOc1ccc(C2=CC(=C3C(=O)c4ccccc4C3=O)c3cc(Cl)ccc3O2)cc1
InChIInChI=1S/C25H15ClO4/c1-29-16-9-6-14(7-10-16)22-13-20(19-12-15(26)8-11-21(19)30-22)23-24(27)17-4-2-3-5-18(17)25(23)28/h2-13H,1H3
InChIKeyDWMJMQSMEPWBIM-UHFFFAOYSA-N
XLogP5.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.84
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-methoxyphenyl)chromen-4-ylidene]indene-1,3-dione
CID 132568688
2,3-bis(4-methoxyphenyl)inden-1-one
CID 10991496
(3Z)-5-(4-chlorophenyl)-3-[5-(4-chlorophenyl)-2-oxofuran-3-ylidene]furan-2-one
CID 177426149
2-(4-methoxyphenyl)-3-oxoindene-1-carbaldehyde
CID 57326285
5-methoxy-1-benzofuran-2,3-dione
CID 153138791
(2E)-2-[(3-chlorophenyl)methylidene]-5-methoxy-1-benzofuran-3-one
CID 11108930
3-[cyclohexyl(methyl)amino]-2-(4-methoxyphenyl)inden-1-one
CID 22432894
3-(4-methoxyphenyl)-2,5-diphenylcyclopenta-2,4-dien-1-one
CID 150304868
3-(4-methoxyphenyl)spiro[benzo[f]chromene-1,2'-indene]-1',3'-dione
CID 139228865
1-chloro-4-(4-methoxyphenyl)benzene
CID 612791
4-chloro-1-[4-chloro-2-(4-methoxyphenyl)phenyl]selanyl-2-(4-methoxyphenyl)benzene
CID 162716901
1-(4-chlorophenyl)-2-(4-methoxyphenyl)-3-phenylbenzene
CID 173189759

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-2-(4-methoxyphenyl)chromen-4-ylidene]indene-1,3-dione?
The IUPAC name of 2-[6-chloro-2-(4-methoxyphenyl)chromen-4-ylidene]indene-1,3-dione (CID 132568694) is 2-[6-chloro-2-(4-methoxyphenyl)chromen-4-ylidene]indene-1,3-dione.
What is the SMILES notation for 2-[6-chloro-2-(4-methoxyphenyl)chromen-4-ylidene]indene-1,3-dione?
The canonical SMILES for 2-[6-chloro-2-(4-methoxyphenyl)chromen-4-ylidene]indene-1,3-dione is COc1ccc(C2=CC(=C3C(=O)c4ccccc4C3=O)c3cc(Cl)ccc3O2)cc1.
What is the InChIKey of 2-[6-chloro-2-(4-methoxyphenyl)chromen-4-ylidene]indene-1,3-dione?
The InChIKey is DWMJMQSMEPWBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15ClO4/c1-29-16-9-6-14(7-10-16)22-13-20(19-12-15(26)8-11-21(19)30-22)23-24(27)17-4-2-3-5-18(17)25(23)28/h2-13H,1H3.
What are the key properties of 2-[6-chloro-2-(4-methoxyphenyl)chromen-4-ylidene]indene-1,3-dione?
2-[6-chloro-2-(4-methoxyphenyl)chromen-4-ylidene]indene-1,3-dione has a molecular weight of 414.84 g/mol, XLogP of 5.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-2-(4-methoxyphenyl)chromen-4-ylidene]indene-1,3-dione is sourced from PubChem (CID 132568694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).