2-[4-[6-[4-(1-benzofuran-5-yl)phenyl]pyrimidin-4-yl]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole

C31H21N3O2 — CID 170046750

IUPAC2-[4-[6-[4-(1-benzofuran-5-yl)phenyl]pyrimidin-4-yl]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole
SMILESC1=CC(c2nc3ccccc3o2)CC=C1c1cc(-c2ccc(-c3ccc4occc4c3)cc2)ncn1
InChIInChI=1S/C31H21N3O2/c1-2-4-30-26(3-1)34-31(36-30)23-11-9-22(10-12-23)28-18-27(32-19-33-28)21-7-5-20(6-8-21)24-13-14-29-25(17-24)15-16-35-29/h1-11,13-19,23H,12H2
InChIKeySNEOJRVFTHUXRR-UHFFFAOYSA-N
MW467.53 g/mol
LogP7.83
Rot. Bonds4

About 2-[4-[6-[4-(1-benzofuran-5-yl)phenyl]pyrimidin-4-yl]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole

2-[4-[6-[4-(1-benzofuran-5-yl)phenyl]pyrimidin-4-yl]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole (PubChem CID 170046750) has the molecular formula C31H21N3O2 and a molecular weight of 467.53 g/mol. Its IUPAC name is 2-[4-[6-[4-(1-benzofuran-5-yl)phenyl]pyrimidin-4-yl]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[6-[4-(1-benzofuran-5-yl)phenyl]pyrimidin-4-yl]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole
PubChem CID170046750
Molecular FormulaC31H21N3O2
Molecular Weight467.53 g/mol
Exact Mass467.16
IUPAC Name2-[4-[6-[4-(1-benzofuran-5-yl)phenyl]pyrimidin-4-yl]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole
SMILESC1=CC(c2nc3ccccc3o2)CC=C1c1cc(-c2ccc(-c3ccc4occc4c3)cc2)ncn1
InChIInChI=1S/C31H21N3O2/c1-2-4-30-26(3-1)34-31(36-30)23-11-9-22(10-12-23)28-18-27(32-19-33-28)21-7-5-20(6-8-21)24-13-14-29-25(17-24)15-16-35-29/h1-11,13-19,23H,12H2
InChIKeySNEOJRVFTHUXRR-UHFFFAOYSA-N
XLogP7.83
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.53
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[3-(1,3-benzothiazol-2-yl)-5-naphthalen-2-ylphenyl]cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole
CID 167017444
2-[4-[4-(3-phenylquinoxalin-2-yl)cyclohexa-2,4-dien-1-yl]phenyl]-1,3-benzoxazole
CID 163665901
2-[4-[6-[4-(1,3-benzothiazol-2-yl)cyclohexa-1,5-dien-1-yl]-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzothiazole
CID 170047525
2-methyl-4-(4-methylcyclohexa-1,5-dien-1-yl)-6-phenylpyrimidine
CID 138509773
4-[1-[4-(2,6-diphenylpyrimidin-4-yl)cyclohexa-2,4-dien-1-yl]dibenzofuran-2-yl]benzonitrile
CID 167000992
2-[4-[6-(4-naphthalen-2-ylphenyl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole
CID 170046632
2-[4-[10-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-3,4-dihydroanthracen-9-yl]cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole
CID 89218061
4-(4-chlorocyclohexa-1,5-dien-1-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 146352346
N-[4-(3a,7a-dihydro-1-benzothiophen-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)cyclohexa-1,5-dien-1-yl]-4-dibenzothiophen-2-ylaniline
CID 166960178
2-phenyl-4-[4-[4-(6-phenylpyrimidin-4-yl)phenyl]phenyl]pyrimidine
CID 155006921
3-[4-[4-phenanthren-9-yl-6-(4-phenanthren-9-ylcyclohexa-1,5-dien-1-yl)pyrimidin-2-yl]phenyl]quinoline
CID 166647639
4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidine
CID 134179987

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[4-(1-benzofuran-5-yl)phenyl]pyrimidin-4-yl]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[6-[4-(1-benzofuran-5-yl)phenyl]pyrimidin-4-yl]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole (CID 170046750) is 2-[4-[6-[4-(1-benzofuran-5-yl)phenyl]pyrimidin-4-yl]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[6-[4-(1-benzofuran-5-yl)phenyl]pyrimidin-4-yl]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[6-[4-(1-benzofuran-5-yl)phenyl]pyrimidin-4-yl]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole is C1=CC(c2nc3ccccc3o2)CC=C1c1cc(-c2ccc(-c3ccc4occc4c3)cc2)ncn1.
What is the InChIKey of 2-[4-[6-[4-(1-benzofuran-5-yl)phenyl]pyrimidin-4-yl]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole?
The InChIKey is SNEOJRVFTHUXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21N3O2/c1-2-4-30-26(3-1)34-31(36-30)23-11-9-22(10-12-23)28-18-27(32-19-33-28)21-7-5-20(6-8-21)24-13-14-29-25(17-24)15-16-35-29/h1-11,13-19,23H,12H2.
What are the key properties of 2-[4-[6-[4-(1-benzofuran-5-yl)phenyl]pyrimidin-4-yl]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole?
2-[4-[6-[4-(1-benzofuran-5-yl)phenyl]pyrimidin-4-yl]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole has a molecular weight of 467.53 g/mol, XLogP of 7.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[4-(1-benzofuran-5-yl)phenyl]pyrimidin-4-yl]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole is sourced from PubChem (CID 170046750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).