6-(4-methylanilino)-4-(4-methylphenoxy)benzo[e]perimidin-7-one

C29H21N3O2 — CID 20752033

IUPAC6-(4-methylanilino)-4-(4-methylphenoxy)benzo[e]perimidin-7-one
SMILESCc1ccc(Nc2cc(Oc3ccc(C)cc3)c3ncnc4c3c2C(=O)c2ccccc2-4)cc1
InChIInChI=1S/C29H21N3O2/c1-17-7-11-19(12-8-17)32-23-15-24(34-20-13-9-18(2)10-14-20)28-26-25(23)29(33)22-6-4-3-5-21(22)27(26)30-16-31-28/h3-16,32H,1-2H3
InChIKeyHIEDGKUUECIUNS-UHFFFAOYSA-N
MW443.51 g/mol
LogP6.99
Rot. Bonds4

About 6-(4-methylanilino)-4-(4-methylphenoxy)benzo[e]perimidin-7-one

6-(4-methylanilino)-4-(4-methylphenoxy)benzo[e]perimidin-7-one (PubChem CID 20752033) has the molecular formula C29H21N3O2 and a molecular weight of 443.51 g/mol. Its IUPAC name is 6-(4-methylanilino)-4-(4-methylphenoxy)benzo[e]perimidin-7-one.

Molecular Properties

Compound Name6-(4-methylanilino)-4-(4-methylphenoxy)benzo[e]perimidin-7-one
PubChem CID20752033
Molecular FormulaC29H21N3O2
Molecular Weight443.51 g/mol
Exact Mass443.16
IUPAC Name6-(4-methylanilino)-4-(4-methylphenoxy)benzo[e]perimidin-7-one
SMILESCc1ccc(Nc2cc(Oc3ccc(C)cc3)c3ncnc4c3c2C(=O)c2ccccc2-4)cc1
InChIInChI=1S/C29H21N3O2/c1-17-7-11-19(12-8-17)32-23-15-24(34-20-13-9-18(2)10-14-20)28-26-25(23)29(33)22-6-4-3-5-21(22)27(26)30-16-31-28/h3-16,32H,1-2H3
InChIKeyHIEDGKUUECIUNS-UHFFFAOYSA-N
XLogP6.99
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.51
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylanilino)-4-(4-methylphenoxy)benzo[e]perimidin-7-one?
The IUPAC name of 6-(4-methylanilino)-4-(4-methylphenoxy)benzo[e]perimidin-7-one (CID 20752033) is 6-(4-methylanilino)-4-(4-methylphenoxy)benzo[e]perimidin-7-one.
What is the SMILES notation for 6-(4-methylanilino)-4-(4-methylphenoxy)benzo[e]perimidin-7-one?
The canonical SMILES for 6-(4-methylanilino)-4-(4-methylphenoxy)benzo[e]perimidin-7-one is Cc1ccc(Nc2cc(Oc3ccc(C)cc3)c3ncnc4c3c2C(=O)c2ccccc2-4)cc1.
What is the InChIKey of 6-(4-methylanilino)-4-(4-methylphenoxy)benzo[e]perimidin-7-one?
The InChIKey is HIEDGKUUECIUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N3O2/c1-17-7-11-19(12-8-17)32-23-15-24(34-20-13-9-18(2)10-14-20)28-26-25(23)29(33)22-6-4-3-5-21(22)27(26)30-16-31-28/h3-16,32H,1-2H3.
What are the key properties of 6-(4-methylanilino)-4-(4-methylphenoxy)benzo[e]perimidin-7-one?
6-(4-methylanilino)-4-(4-methylphenoxy)benzo[e]perimidin-7-one has a molecular weight of 443.51 g/mol, XLogP of 6.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylanilino)-4-(4-methylphenoxy)benzo[e]perimidin-7-one is sourced from PubChem (CID 20752033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).