3-[4-(2,4-dihydrobenzo[h][1,3]benzoxazin-3-yl)phenyl]-2,4-dihydrobenzo[h][1,3]benzoxazine

C30H24N2O2 — CID 70796822

IUPAC3-[4-(2,4-dihydrobenzo[h][1,3]benzoxazin-3-yl)phenyl]-2,4-dihydrobenzo[h][1,3]benzoxazine
SMILESc1ccc2c3c(ccc2c1)CN(c1ccc(N2COc4c(ccc5ccccc45)C2)cc1)CO3
InChIInChI=1S/C30H24N2O2/c1-3-7-27-21(5-1)9-11-23-17-31(19-33-29(23)27)25-13-15-26(16-14-25)32-18-24-12-10-22-6-2-4-8-28(22)30(24)34-20-32/h1-16H,17-20H2
InChIKeyDKQPTZGWLRMWLP-UHFFFAOYSA-N
MW444.53 g/mol
LogP6.71
Rot. Bonds2

About 3-[4-(2,4-dihydrobenzo[h][1,3]benzoxazin-3-yl)phenyl]-2,4-dihydrobenzo[h][1,3]benzoxazine

3-[4-(2,4-dihydrobenzo[h][1,3]benzoxazin-3-yl)phenyl]-2,4-dihydrobenzo[h][1,3]benzoxazine (PubChem CID 70796822) has the molecular formula C30H24N2O2 and a molecular weight of 444.53 g/mol. Its IUPAC name is 3-[4-(2,4-dihydrobenzo[h][1,3]benzoxazin-3-yl)phenyl]-2,4-dihydrobenzo[h][1,3]benzoxazine.

Molecular Properties

Compound Name3-[4-(2,4-dihydrobenzo[h][1,3]benzoxazin-3-yl)phenyl]-2,4-dihydrobenzo[h][1,3]benzoxazine
PubChem CID70796822
Molecular FormulaC30H24N2O2
Molecular Weight444.53 g/mol
Exact Mass444.18
IUPAC Name3-[4-(2,4-dihydrobenzo[h][1,3]benzoxazin-3-yl)phenyl]-2,4-dihydrobenzo[h][1,3]benzoxazine
SMILESc1ccc2c3c(ccc2c1)CN(c1ccc(N2COc4c(ccc5ccccc45)C2)cc1)CO3
InChIInChI=1S/C30H24N2O2/c1-3-7-27-21(5-1)9-11-23-17-31(19-33-29(23)27)25-13-15-26(16-14-25)32-18-24-12-10-22-6-2-4-8-28(22)30(24)34-20-32/h1-16H,17-20H2
InChIKeyDKQPTZGWLRMWLP-UHFFFAOYSA-N
XLogP6.71
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,4-dihydrobenzo[h][1,3]benzoxazin-3-yl)phenyl]-2,4-dihydrobenzo[h][1,3]benzoxazine?
The IUPAC name of 3-[4-(2,4-dihydrobenzo[h][1,3]benzoxazin-3-yl)phenyl]-2,4-dihydrobenzo[h][1,3]benzoxazine (CID 70796822) is 3-[4-(2,4-dihydrobenzo[h][1,3]benzoxazin-3-yl)phenyl]-2,4-dihydrobenzo[h][1,3]benzoxazine.
What is the SMILES notation for 3-[4-(2,4-dihydrobenzo[h][1,3]benzoxazin-3-yl)phenyl]-2,4-dihydrobenzo[h][1,3]benzoxazine?
The canonical SMILES for 3-[4-(2,4-dihydrobenzo[h][1,3]benzoxazin-3-yl)phenyl]-2,4-dihydrobenzo[h][1,3]benzoxazine is c1ccc2c3c(ccc2c1)CN(c1ccc(N2COc4c(ccc5ccccc45)C2)cc1)CO3.
What is the InChIKey of 3-[4-(2,4-dihydrobenzo[h][1,3]benzoxazin-3-yl)phenyl]-2,4-dihydrobenzo[h][1,3]benzoxazine?
The InChIKey is DKQPTZGWLRMWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2O2/c1-3-7-27-21(5-1)9-11-23-17-31(19-33-29(23)27)25-13-15-26(16-14-25)32-18-24-12-10-22-6-2-4-8-28(22)30(24)34-20-32/h1-16H,17-20H2.
What are the key properties of 3-[4-(2,4-dihydrobenzo[h][1,3]benzoxazin-3-yl)phenyl]-2,4-dihydrobenzo[h][1,3]benzoxazine?
3-[4-(2,4-dihydrobenzo[h][1,3]benzoxazin-3-yl)phenyl]-2,4-dihydrobenzo[h][1,3]benzoxazine has a molecular weight of 444.53 g/mol, XLogP of 6.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,4-dihydrobenzo[h][1,3]benzoxazin-3-yl)phenyl]-2,4-dihydrobenzo[h][1,3]benzoxazine is sourced from PubChem (CID 70796822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).