(2Z)-2-(dimethylaminomethylidene)-7-(4-methoxyphenoxy)-3-phenyl-3H-inden-1-one

C25H23NO3 — CID 2765436

IUPAC(2Z)-2-(dimethylaminomethylidene)-7-(4-methoxyphenoxy)-3-phenyl-3H-inden-1-one
SMILESCOc1ccc(Oc2cccc3c2C(=O)/C(=C\N(C)C)C3c2ccccc2)cc1
InChIInChI=1S/C25H23NO3/c1-26(2)16-21-23(17-8-5-4-6-9-17)20-10-7-11-22(24(20)25(21)27)29-19-14-12-18(28-3)13-15-19/h4-16,23H,1-3H3/b21-16-
InChIKeyQJTRKHPSAFINCA-PGMHBOJBSA-N
MW385.46 g/mol
LogP5.26
Rot. Bonds5

About (2Z)-2-(dimethylaminomethylidene)-7-(4-methoxyphenoxy)-3-phenyl-3H-inden-1-one

(2Z)-2-(dimethylaminomethylidene)-7-(4-methoxyphenoxy)-3-phenyl-3H-inden-1-one (PubChem CID 2765436) has the molecular formula C25H23NO3 and a molecular weight of 385.46 g/mol. Its IUPAC name is (2Z)-2-(dimethylaminomethylidene)-7-(4-methoxyphenoxy)-3-phenyl-3H-inden-1-one.

Molecular Properties

Compound Name(2Z)-2-(dimethylaminomethylidene)-7-(4-methoxyphenoxy)-3-phenyl-3H-inden-1-one
PubChem CID2765436
Molecular FormulaC25H23NO3
Molecular Weight385.46 g/mol
Exact Mass385.17
IUPAC Name(2Z)-2-(dimethylaminomethylidene)-7-(4-methoxyphenoxy)-3-phenyl-3H-inden-1-one
SMILESCOc1ccc(Oc2cccc3c2C(=O)/C(=C\N(C)C)C3c2ccccc2)cc1
InChIInChI=1S/C25H23NO3/c1-26(2)16-21-23(17-8-5-4-6-9-17)20-10-7-11-22(24(20)25(21)27)29-19-14-12-18(28-3)13-15-19/h4-16,23H,1-3H3/b21-16-
InChIKeyQJTRKHPSAFINCA-PGMHBOJBSA-N
XLogP5.26
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.46
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(dimethylaminomethylidene)-7-(4-methoxyphenoxy)-3-phenyl-3H-inden-1-one?
The IUPAC name of (2Z)-2-(dimethylaminomethylidene)-7-(4-methoxyphenoxy)-3-phenyl-3H-inden-1-one (CID 2765436) is (2Z)-2-(dimethylaminomethylidene)-7-(4-methoxyphenoxy)-3-phenyl-3H-inden-1-one.
What is the SMILES notation for (2Z)-2-(dimethylaminomethylidene)-7-(4-methoxyphenoxy)-3-phenyl-3H-inden-1-one?
The canonical SMILES for (2Z)-2-(dimethylaminomethylidene)-7-(4-methoxyphenoxy)-3-phenyl-3H-inden-1-one is COc1ccc(Oc2cccc3c2C(=O)/C(=C\N(C)C)C3c2ccccc2)cc1.
What is the InChIKey of (2Z)-2-(dimethylaminomethylidene)-7-(4-methoxyphenoxy)-3-phenyl-3H-inden-1-one?
The InChIKey is QJTRKHPSAFINCA-PGMHBOJBSA-N. The full InChI is InChI=1S/C25H23NO3/c1-26(2)16-21-23(17-8-5-4-6-9-17)20-10-7-11-22(24(20)25(21)27)29-19-14-12-18(28-3)13-15-19/h4-16,23H,1-3H3/b21-16-.
What are the key properties of (2Z)-2-(dimethylaminomethylidene)-7-(4-methoxyphenoxy)-3-phenyl-3H-inden-1-one?
(2Z)-2-(dimethylaminomethylidene)-7-(4-methoxyphenoxy)-3-phenyl-3H-inden-1-one has a molecular weight of 385.46 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(dimethylaminomethylidene)-7-(4-methoxyphenoxy)-3-phenyl-3H-inden-1-one is sourced from PubChem (CID 2765436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).