2-(2,4-dimethylanilino)-3-(4-ethoxy-3-methoxyphenyl)furo[3,2-c]chromen-4-one

C28H25NO5 — CID 18887645

IUPAC2-(2,4-dimethylanilino)-3-(4-ethoxy-3-methoxyphenyl)furo[3,2-c]chromen-4-one
SMILESCCOc1ccc(-c2c(Nc3ccc(C)cc3C)oc3c2c(=O)oc2ccccc23)cc1OC
InChIInChI=1S/C28H25NO5/c1-5-32-22-13-11-18(15-23(22)31-4)24-25-26(19-8-6-7-9-21(19)33-28(25)30)34-27(24)29-20-12-10-16(2)14-17(20)3/h6-15,29H,5H2,1-4H3
InChIKeyMTIPCXHJJIMWLN-UHFFFAOYSA-N
MW455.51 g/mol
LogP6.97
Rot. Bonds6

About 2-(2,4-dimethylanilino)-3-(4-ethoxy-3-methoxyphenyl)furo[3,2-c]chromen-4-one

2-(2,4-dimethylanilino)-3-(4-ethoxy-3-methoxyphenyl)furo[3,2-c]chromen-4-one (PubChem CID 18887645) has the molecular formula C28H25NO5 and a molecular weight of 455.51 g/mol. Its IUPAC name is 2-(2,4-dimethylanilino)-3-(4-ethoxy-3-methoxyphenyl)furo[3,2-c]chromen-4-one.

Molecular Properties

Compound Name2-(2,4-dimethylanilino)-3-(4-ethoxy-3-methoxyphenyl)furo[3,2-c]chromen-4-one
PubChem CID18887645
Molecular FormulaC28H25NO5
Molecular Weight455.51 g/mol
Exact Mass455.17
IUPAC Name2-(2,4-dimethylanilino)-3-(4-ethoxy-3-methoxyphenyl)furo[3,2-c]chromen-4-one
SMILESCCOc1ccc(-c2c(Nc3ccc(C)cc3C)oc3c2c(=O)oc2ccccc23)cc1OC
InChIInChI=1S/C28H25NO5/c1-5-32-22-13-11-18(15-23(22)31-4)24-25-26(19-8-6-7-9-21(19)33-28(25)30)34-27(24)29-20-12-10-16(2)14-17(20)3/h6-15,29H,5H2,1-4H3
InChIKeyMTIPCXHJJIMWLN-UHFFFAOYSA-N
XLogP6.97
TPSA73.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylanilino)-3-(4-ethoxy-3-methoxyphenyl)furo[3,2-c]chromen-4-one?
The IUPAC name of 2-(2,4-dimethylanilino)-3-(4-ethoxy-3-methoxyphenyl)furo[3,2-c]chromen-4-one (CID 18887645) is 2-(2,4-dimethylanilino)-3-(4-ethoxy-3-methoxyphenyl)furo[3,2-c]chromen-4-one.
What is the SMILES notation for 2-(2,4-dimethylanilino)-3-(4-ethoxy-3-methoxyphenyl)furo[3,2-c]chromen-4-one?
The canonical SMILES for 2-(2,4-dimethylanilino)-3-(4-ethoxy-3-methoxyphenyl)furo[3,2-c]chromen-4-one is CCOc1ccc(-c2c(Nc3ccc(C)cc3C)oc3c2c(=O)oc2ccccc23)cc1OC.
What is the InChIKey of 2-(2,4-dimethylanilino)-3-(4-ethoxy-3-methoxyphenyl)furo[3,2-c]chromen-4-one?
The InChIKey is MTIPCXHJJIMWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO5/c1-5-32-22-13-11-18(15-23(22)31-4)24-25-26(19-8-6-7-9-21(19)33-28(25)30)34-27(24)29-20-12-10-16(2)14-17(20)3/h6-15,29H,5H2,1-4H3.
What are the key properties of 2-(2,4-dimethylanilino)-3-(4-ethoxy-3-methoxyphenyl)furo[3,2-c]chromen-4-one?
2-(2,4-dimethylanilino)-3-(4-ethoxy-3-methoxyphenyl)furo[3,2-c]chromen-4-one has a molecular weight of 455.51 g/mol, XLogP of 6.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylanilino)-3-(4-ethoxy-3-methoxyphenyl)furo[3,2-c]chromen-4-one is sourced from PubChem (CID 18887645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).