4-[4-[4-(dimethylamino)phenyl]phenyl]-5,6,7-trimethoxychromen-2-one

C26H25NO5 — CID 6540193

IUPAC4-[4-[4-(dimethylamino)phenyl]phenyl]-5,6,7-trimethoxychromen-2-one
SMILESCOc1cc2oc(=O)cc(-c3ccc(-c4ccc(N(C)C)cc4)cc3)c2c(OC)c1OC
InChIInChI=1S/C26H25NO5/c1-27(2)19-12-10-17(11-13-19)16-6-8-18(9-7-16)20-14-23(28)32-21-15-22(29-3)25(30-4)26(31-5)24(20)21/h6-15H,1-5H3
InChIKeyNTDUYUJLCIVPOB-UHFFFAOYSA-N
MW431.49 g/mol
LogP5.22
Rot. Bonds6

About 4-[4-[4-(dimethylamino)phenyl]phenyl]-5,6,7-trimethoxychromen-2-one

4-[4-[4-(dimethylamino)phenyl]phenyl]-5,6,7-trimethoxychromen-2-one (PubChem CID 6540193) has the molecular formula C26H25NO5 and a molecular weight of 431.49 g/mol. Its IUPAC name is 4-[4-[4-(dimethylamino)phenyl]phenyl]-5,6,7-trimethoxychromen-2-one.

Molecular Properties

Compound Name4-[4-[4-(dimethylamino)phenyl]phenyl]-5,6,7-trimethoxychromen-2-one
PubChem CID6540193
Molecular FormulaC26H25NO5
Molecular Weight431.49 g/mol
Exact Mass431.17
IUPAC Name4-[4-[4-(dimethylamino)phenyl]phenyl]-5,6,7-trimethoxychromen-2-one
SMILESCOc1cc2oc(=O)cc(-c3ccc(-c4ccc(N(C)C)cc4)cc3)c2c(OC)c1OC
InChIInChI=1S/C26H25NO5/c1-27(2)19-12-10-17(11-13-19)16-6-8-18(9-7-16)20-14-23(28)32-21-15-22(29-3)25(30-4)26(31-5)24(20)21/h6-15H,1-5H3
InChIKeyNTDUYUJLCIVPOB-UHFFFAOYSA-N
XLogP5.22
TPSA61.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.49
LogP ≤ 55.22
H-Bond Donors ≤ 50
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 4-[4-[4-(dimethylamino)phenyl]phenyl]-5,6,7-trimethoxychromen-2-one?
The IUPAC name of 4-[4-[4-(dimethylamino)phenyl]phenyl]-5,6,7-trimethoxychromen-2-one (CID 6540193) is 4-[4-[4-(dimethylamino)phenyl]phenyl]-5,6,7-trimethoxychromen-2-one.
What is the SMILES notation for 4-[4-[4-(dimethylamino)phenyl]phenyl]-5,6,7-trimethoxychromen-2-one?
The canonical SMILES for 4-[4-[4-(dimethylamino)phenyl]phenyl]-5,6,7-trimethoxychromen-2-one is COc1cc2oc(=O)cc(-c3ccc(-c4ccc(N(C)C)cc4)cc3)c2c(OC)c1OC.
What is the InChIKey of 4-[4-[4-(dimethylamino)phenyl]phenyl]-5,6,7-trimethoxychromen-2-one?
The InChIKey is NTDUYUJLCIVPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO5/c1-27(2)19-12-10-17(11-13-19)16-6-8-18(9-7-16)20-14-23(28)32-21-15-22(29-3)25(30-4)26(31-5)24(20)21/h6-15H,1-5H3.
What are the key properties of 4-[4-[4-(dimethylamino)phenyl]phenyl]-5,6,7-trimethoxychromen-2-one?
4-[4-[4-(dimethylamino)phenyl]phenyl]-5,6,7-trimethoxychromen-2-one has a molecular weight of 431.49 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(dimethylamino)phenyl]phenyl]-5,6,7-trimethoxychromen-2-one is sourced from PubChem (CID 6540193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).