8-[3-(4-phenylphenyl)cyclohexa-1,5-dien-1-yl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one

C28H20N2O2 — CID 163517249

IUPAC8-[3-(4-phenylphenyl)cyclohexa-1,5-dien-1-yl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c1oc1ccc(C3=CC(c4ccc(-c5ccccc5)cc4)CC=C3)cc12
InChIInChI=1S/C28H20N2O2/c31-28-27-26(29-17-30-28)24-16-23(13-14-25(24)32-27)22-8-4-7-21(15-22)20-11-9-19(10-12-20)18-5-2-1-3-6-18/h1-6,8-17,21H,7H2,(H,29,30,31)
InChIKeyDHUDSGBWYWPQIA-UHFFFAOYSA-N
MW416.48 g/mol
LogP6.46
Rot. Bonds3

About 8-[3-(4-phenylphenyl)cyclohexa-1,5-dien-1-yl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one

8-[3-(4-phenylphenyl)cyclohexa-1,5-dien-1-yl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one (PubChem CID 163517249) has the molecular formula C28H20N2O2 and a molecular weight of 416.48 g/mol. Its IUPAC name is 8-[3-(4-phenylphenyl)cyclohexa-1,5-dien-1-yl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-[3-(4-phenylphenyl)cyclohexa-1,5-dien-1-yl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
PubChem CID163517249
Molecular FormulaC28H20N2O2
Molecular Weight416.48 g/mol
Exact Mass416.15
IUPAC Name8-[3-(4-phenylphenyl)cyclohexa-1,5-dien-1-yl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c1oc1ccc(C3=CC(c4ccc(-c5ccccc5)cc4)CC=C3)cc12
InChIInChI=1S/C28H20N2O2/c31-28-27-26(29-17-30-28)24-16-23(13-14-25(24)32-27)22-8-4-7-21(15-22)20-11-9-19(10-12-20)18-5-2-1-3-6-18/h1-6,8-17,21H,7H2,(H,29,30,31)
InChIKeyDHUDSGBWYWPQIA-UHFFFAOYSA-N
XLogP6.46
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.48
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-phenyl-16-[3-(16-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)cyclohexa-1,5-dien-1-yl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene
CID 143905918
(3-phenylcyclohexa-1,5-dien-1-yl)benzene
CID 23170334
N-phenyl-N-(4-phenylphenyl)-4-[3-[4-(N-(4-phenylphenyl)anilino)phenyl]cyclohexa-2,4-dien-1-yl]aniline
CID 134426748
6-cyclohexa-2,4-dien-1-yl-12,18-diphenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene
CID 71059027
6-methyl-2-(3-methylcyclohexa-1,5-dien-1-yl)dibenzofuran
CID 146532512
2-[8-(3-dibenzothiophen-4-ylcyclohexa-2,4-dien-1-yl)dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 167201100
4-cyclohexa-2,4-dien-1-yl-N-[4-(8-phenyldibenzofuran-2-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 58569514
4,8-bis([1]benzofuro[3,2-b]pyridin-4-yl)-[1]benzofuro[3,2-b]pyridine
CID 130191509
4-[2,6-bis(8-phenyl-[1]benzofuro[3,2-b]pyridin-4-yl)-4-pyridinyl]-8-phenyl-[1]benzofuro[3,2-b]pyridine
CID 142336373
6-phenyl-3H-quinazolin-4-one
CID 135741302
4-[3-(3-dibenzofuran-1-ylphenyl)phenyl]-8-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 162485301
8-([1]benzofuro[3,2-b]pyridin-2-yl)-4-([1]benzofuro[3,2-b]pyridin-4-yl)-[1]benzofuro[3,2-b]pyridine
CID 153311745

Frequently Asked Questions

What is the IUPAC name of 8-[3-(4-phenylphenyl)cyclohexa-1,5-dien-1-yl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The IUPAC name of 8-[3-(4-phenylphenyl)cyclohexa-1,5-dien-1-yl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one (CID 163517249) is 8-[3-(4-phenylphenyl)cyclohexa-1,5-dien-1-yl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 8-[3-(4-phenylphenyl)cyclohexa-1,5-dien-1-yl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The canonical SMILES for 8-[3-(4-phenylphenyl)cyclohexa-1,5-dien-1-yl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one is O=c1[nH]cnc2c1oc1ccc(C3=CC(c4ccc(-c5ccccc5)cc4)CC=C3)cc12.
What is the InChIKey of 8-[3-(4-phenylphenyl)cyclohexa-1,5-dien-1-yl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The InChIKey is DHUDSGBWYWPQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N2O2/c31-28-27-26(29-17-30-28)24-16-23(13-14-25(24)32-27)22-8-4-7-21(15-22)20-11-9-19(10-12-20)18-5-2-1-3-6-18/h1-6,8-17,21H,7H2,(H,29,30,31).
What are the key properties of 8-[3-(4-phenylphenyl)cyclohexa-1,5-dien-1-yl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
8-[3-(4-phenylphenyl)cyclohexa-1,5-dien-1-yl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one has a molecular weight of 416.48 g/mol, XLogP of 6.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(4-phenylphenyl)cyclohexa-1,5-dien-1-yl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 163517249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).