2-(9-phenyl-1,2-dihydrocarbazol-3-yl)-1,2-dihydro-[1]benzofuro[3,2-e][1,3]benzoxazole

C31H22N2O2 — CID 167452888

IUPAC2-(9-phenyl-1,2-dihydrocarbazol-3-yl)-1,2-dihydro-[1]benzofuro[3,2-e][1,3]benzoxazole
SMILESC1=C(C2Nc3c(ccc4oc5ccccc5c34)O2)CCc2c1c1ccccc1n2-c1ccccc1
InChIInChI=1S/C31H22N2O2/c1-2-8-20(9-3-1)33-24-12-6-4-10-21(24)23-18-19(14-15-25(23)33)31-32-30-28(35-31)17-16-27-29(30)22-11-5-7-13-26(22)34-27/h1-13,16-18,31-32H,14-15H2
InChIKeyYVHJXVYNPOEOBU-UHFFFAOYSA-N
MW454.53 g/mol
LogP7.69
Rot. Bonds2

About 2-(9-phenyl-1,2-dihydrocarbazol-3-yl)-1,2-dihydro-[1]benzofuro[3,2-e][1,3]benzoxazole

2-(9-phenyl-1,2-dihydrocarbazol-3-yl)-1,2-dihydro-[1]benzofuro[3,2-e][1,3]benzoxazole (PubChem CID 167452888) has the molecular formula C31H22N2O2 and a molecular weight of 454.53 g/mol. Its IUPAC name is 2-(9-phenyl-1,2-dihydrocarbazol-3-yl)-1,2-dihydro-[1]benzofuro[3,2-e][1,3]benzoxazole.

Molecular Properties

Compound Name2-(9-phenyl-1,2-dihydrocarbazol-3-yl)-1,2-dihydro-[1]benzofuro[3,2-e][1,3]benzoxazole
PubChem CID167452888
Molecular FormulaC31H22N2O2
Molecular Weight454.53 g/mol
Exact Mass454.17
IUPAC Name2-(9-phenyl-1,2-dihydrocarbazol-3-yl)-1,2-dihydro-[1]benzofuro[3,2-e][1,3]benzoxazole
SMILESC1=C(C2Nc3c(ccc4oc5ccccc5c34)O2)CCc2c1c1ccccc1n2-c1ccccc1
InChIInChI=1S/C31H22N2O2/c1-2-8-20(9-3-1)33-24-12-6-4-10-21(24)23-18-19(14-15-25(23)33)31-32-30-28(35-31)17-16-27-29(30)22-11-5-7-13-26(22)34-27/h1-13,16-18,31-32H,14-15H2
InChIKeyYVHJXVYNPOEOBU-UHFFFAOYSA-N
XLogP7.69
TPSA39.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(9-phenyl-1,2-dihydrocarbazol-3-yl)-1,2-dihydro-[1]benzofuro[3,2-e][1,3]benzoxazole?
The IUPAC name of 2-(9-phenyl-1,2-dihydrocarbazol-3-yl)-1,2-dihydro-[1]benzofuro[3,2-e][1,3]benzoxazole (CID 167452888) is 2-(9-phenyl-1,2-dihydrocarbazol-3-yl)-1,2-dihydro-[1]benzofuro[3,2-e][1,3]benzoxazole.
What is the SMILES notation for 2-(9-phenyl-1,2-dihydrocarbazol-3-yl)-1,2-dihydro-[1]benzofuro[3,2-e][1,3]benzoxazole?
The canonical SMILES for 2-(9-phenyl-1,2-dihydrocarbazol-3-yl)-1,2-dihydro-[1]benzofuro[3,2-e][1,3]benzoxazole is C1=C(C2Nc3c(ccc4oc5ccccc5c34)O2)CCc2c1c1ccccc1n2-c1ccccc1.
What is the InChIKey of 2-(9-phenyl-1,2-dihydrocarbazol-3-yl)-1,2-dihydro-[1]benzofuro[3,2-e][1,3]benzoxazole?
The InChIKey is YVHJXVYNPOEOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N2O2/c1-2-8-20(9-3-1)33-24-12-6-4-10-21(24)23-18-19(14-15-25(23)33)31-32-30-28(35-31)17-16-27-29(30)22-11-5-7-13-26(22)34-27/h1-13,16-18,31-32H,14-15H2.
What are the key properties of 2-(9-phenyl-1,2-dihydrocarbazol-3-yl)-1,2-dihydro-[1]benzofuro[3,2-e][1,3]benzoxazole?
2-(9-phenyl-1,2-dihydrocarbazol-3-yl)-1,2-dihydro-[1]benzofuro[3,2-e][1,3]benzoxazole has a molecular weight of 454.53 g/mol, XLogP of 7.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-phenyl-1,2-dihydrocarbazol-3-yl)-1,2-dihydro-[1]benzofuro[3,2-e][1,3]benzoxazole is sourced from PubChem (CID 167452888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).