4-[3-[4-(dimethylamino)phenyl]phenyl]-5,7-dimethoxychromen-2-one

C25H23NO4 — CID 6540227

IUPAC4-[3-[4-(dimethylamino)phenyl]phenyl]-5,7-dimethoxychromen-2-one
SMILESCOc1cc(OC)c2c(-c3cccc(-c4ccc(N(C)C)cc4)c3)cc(=O)oc2c1
InChIInChI=1S/C25H23NO4/c1-26(2)19-10-8-16(9-11-19)17-6-5-7-18(12-17)21-15-24(27)30-23-14-20(28-3)13-22(29-4)25(21)23/h5-15H,1-4H3
InChIKeyOCJCDMHEKJJFGF-UHFFFAOYSA-N
MW401.46 g/mol
LogP5.21
Rot. Bonds5

About 4-[3-[4-(dimethylamino)phenyl]phenyl]-5,7-dimethoxychromen-2-one

4-[3-[4-(dimethylamino)phenyl]phenyl]-5,7-dimethoxychromen-2-one (PubChem CID 6540227) has the molecular formula C25H23NO4 and a molecular weight of 401.46 g/mol. Its IUPAC name is 4-[3-[4-(dimethylamino)phenyl]phenyl]-5,7-dimethoxychromen-2-one.

Molecular Properties

Compound Name4-[3-[4-(dimethylamino)phenyl]phenyl]-5,7-dimethoxychromen-2-one
PubChem CID6540227
Molecular FormulaC25H23NO4
Molecular Weight401.46 g/mol
Exact Mass401.16
IUPAC Name4-[3-[4-(dimethylamino)phenyl]phenyl]-5,7-dimethoxychromen-2-one
SMILESCOc1cc(OC)c2c(-c3cccc(-c4ccc(N(C)C)cc4)c3)cc(=O)oc2c1
InChIInChI=1S/C25H23NO4/c1-26(2)19-10-8-16(9-11-19)17-6-5-7-18(12-17)21-15-24(27)30-23-14-20(28-3)13-22(29-4)25(21)23/h5-15H,1-4H3
InChIKeyOCJCDMHEKJJFGF-UHFFFAOYSA-N
XLogP5.21
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.46
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(dimethylamino)phenyl]phenyl]-5,7-dimethoxychromen-2-one?
The IUPAC name of 4-[3-[4-(dimethylamino)phenyl]phenyl]-5,7-dimethoxychromen-2-one (CID 6540227) is 4-[3-[4-(dimethylamino)phenyl]phenyl]-5,7-dimethoxychromen-2-one.
What is the SMILES notation for 4-[3-[4-(dimethylamino)phenyl]phenyl]-5,7-dimethoxychromen-2-one?
The canonical SMILES for 4-[3-[4-(dimethylamino)phenyl]phenyl]-5,7-dimethoxychromen-2-one is COc1cc(OC)c2c(-c3cccc(-c4ccc(N(C)C)cc4)c3)cc(=O)oc2c1.
What is the InChIKey of 4-[3-[4-(dimethylamino)phenyl]phenyl]-5,7-dimethoxychromen-2-one?
The InChIKey is OCJCDMHEKJJFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO4/c1-26(2)19-10-8-16(9-11-19)17-6-5-7-18(12-17)21-15-24(27)30-23-14-20(28-3)13-22(29-4)25(21)23/h5-15H,1-4H3.
What are the key properties of 4-[3-[4-(dimethylamino)phenyl]phenyl]-5,7-dimethoxychromen-2-one?
4-[3-[4-(dimethylamino)phenyl]phenyl]-5,7-dimethoxychromen-2-one has a molecular weight of 401.46 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(dimethylamino)phenyl]phenyl]-5,7-dimethoxychromen-2-one is sourced from PubChem (CID 6540227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).