2-[4-(5a-methyl-9aH-dibenzofuran-4-yl)phenyl]-7-methyl-1,3-benzoxazole

C27H21NO2 — CID 163576719

IUPAC2-[4-(5a-methyl-9aH-dibenzofuran-4-yl)phenyl]-7-methyl-1,3-benzoxazole
SMILESCc1cccc2nc(-c3ccc(-c4cccc5c4OC4(C)C=CC=CC54)cc3)oc12
InChIInChI=1S/C27H21NO2/c1-17-7-5-11-23-24(17)29-26(28-23)19-14-12-18(13-15-19)20-8-6-9-21-22-10-3-4-16-27(22,2)30-25(20)21/h3-16,22H,1-2H3
InChIKeyGEDKCYVFSPIQGJ-UHFFFAOYSA-N
MW391.47 g/mol
LogP6.83
Rot. Bonds2

About 2-[4-(5a-methyl-9aH-dibenzofuran-4-yl)phenyl]-7-methyl-1,3-benzoxazole

2-[4-(5a-methyl-9aH-dibenzofuran-4-yl)phenyl]-7-methyl-1,3-benzoxazole (PubChem CID 163576719) has the molecular formula C27H21NO2 and a molecular weight of 391.47 g/mol. Its IUPAC name is 2-[4-(5a-methyl-9aH-dibenzofuran-4-yl)phenyl]-7-methyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-(5a-methyl-9aH-dibenzofuran-4-yl)phenyl]-7-methyl-1,3-benzoxazole
PubChem CID163576719
Molecular FormulaC27H21NO2
Molecular Weight391.47 g/mol
Exact Mass391.16
IUPAC Name2-[4-(5a-methyl-9aH-dibenzofuran-4-yl)phenyl]-7-methyl-1,3-benzoxazole
SMILESCc1cccc2nc(-c3ccc(-c4cccc5c4OC4(C)C=CC=CC54)cc3)oc12
InChIInChI=1S/C27H21NO2/c1-17-7-5-11-23-24(17)29-26(28-23)19-14-12-18(13-15-19)20-8-6-9-21-22-10-3-4-16-27(22,2)30-25(20)21/h3-16,22H,1-2H3
InChIKeyGEDKCYVFSPIQGJ-UHFFFAOYSA-N
XLogP6.83
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.47
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-methyl-2-(4-phenylphenyl)-1,3-benzoxazole
CID 15259011
4-[2-[2-[4-(7-methyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-N,N-diphenylaniline
CID 59228382
ethane;2-(4-methoxyphenyl)-7-methyl-1,3-benzoxazole
CID 145409461
N-methyl-5-(7-methyl-1,3-benzoxazol-2-yl)pyridin-2-amine
CID 142272205
5-(7-methyl-1,3-benzoxazol-2-yl)-2-propan-2-ylphenol
CID 171512133
N,N-dimethyl-5-(7-methyl-1,3-benzoxazol-2-yl)pyridin-2-amine
CID 59679624
2-(2-benzofuran-1-yl)-7-methyl-1,3-benzoxazole
CID 57321541
2-(2-methylphenyl)-1,3-benzoxazol-7-ol
CID 84689691
2-(4-dibenzofuran-4-ylphenyl)-4,7-dimethyl-1,3-benzoxazole;2-(4-dibenzofuran-4-ylphenyl)-6-methyl-1,3-benzoxazole;2-(4-dibenzofuran-4-ylphenyl)-7-methyl-1,3-benzoxazole
CID 159265419
2-(4-dibenzothiophen-4-ylphenyl)-7-(4-methylphenyl)-1,3-benzoxazole
CID 67888447
2,5-bis[4-(6-methyldibenzofuran-4-yl)phenyl]-1,3,4-oxadiazole
CID 70332227
9,9-dimethyl-N-[4-(2-phenylbenzo[g][1,3]benzoxazol-6-yl)phenyl]-N-(4-phenylphenyl)-4b,8a-dihydrofluoren-3-amine
CID 170424688

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5a-methyl-9aH-dibenzofuran-4-yl)phenyl]-7-methyl-1,3-benzoxazole?
The IUPAC name of 2-[4-(5a-methyl-9aH-dibenzofuran-4-yl)phenyl]-7-methyl-1,3-benzoxazole (CID 163576719) is 2-[4-(5a-methyl-9aH-dibenzofuran-4-yl)phenyl]-7-methyl-1,3-benzoxazole.
What is the SMILES notation for 2-[4-(5a-methyl-9aH-dibenzofuran-4-yl)phenyl]-7-methyl-1,3-benzoxazole?
The canonical SMILES for 2-[4-(5a-methyl-9aH-dibenzofuran-4-yl)phenyl]-7-methyl-1,3-benzoxazole is Cc1cccc2nc(-c3ccc(-c4cccc5c4OC4(C)C=CC=CC54)cc3)oc12.
What is the InChIKey of 2-[4-(5a-methyl-9aH-dibenzofuran-4-yl)phenyl]-7-methyl-1,3-benzoxazole?
The InChIKey is GEDKCYVFSPIQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO2/c1-17-7-5-11-23-24(17)29-26(28-23)19-14-12-18(13-15-19)20-8-6-9-21-22-10-3-4-16-27(22,2)30-25(20)21/h3-16,22H,1-2H3.
What are the key properties of 2-[4-(5a-methyl-9aH-dibenzofuran-4-yl)phenyl]-7-methyl-1,3-benzoxazole?
2-[4-(5a-methyl-9aH-dibenzofuran-4-yl)phenyl]-7-methyl-1,3-benzoxazole has a molecular weight of 391.47 g/mol, XLogP of 6.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5a-methyl-9aH-dibenzofuran-4-yl)phenyl]-7-methyl-1,3-benzoxazole is sourced from PubChem (CID 163576719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).