2-(4-methylphenyl)-5-[4-oxo-2-(4-phenylphenyl)chromen-3-yl]oxybenzonitrile

C35H23NO3 — CID 25148463

IUPAC2-(4-methylphenyl)-5-[4-oxo-2-(4-phenylphenyl)chromen-3-yl]oxybenzonitrile
SMILESCc1ccc(-c2ccc(Oc3c(-c4ccc(-c5ccccc5)cc4)oc4ccccc4c3=O)cc2C#N)cc1
InChIInChI=1S/C35H23NO3/c1-23-11-13-26(14-12-23)30-20-19-29(21-28(30)22-36)38-35-33(37)31-9-5-6-10-32(31)39-34(35)27-17-15-25(16-18-27)24-7-3-2-4-8-24/h2-21H,1H3
InChIKeyFCLBTOMNDGSSFD-UHFFFAOYSA-N
MW505.57 g/mol
LogP8.77
Rot. Bonds5

About 2-(4-methylphenyl)-5-[4-oxo-2-(4-phenylphenyl)chromen-3-yl]oxybenzonitrile

2-(4-methylphenyl)-5-[4-oxo-2-(4-phenylphenyl)chromen-3-yl]oxybenzonitrile (PubChem CID 25148463) has the molecular formula C35H23NO3 and a molecular weight of 505.57 g/mol. Its IUPAC name is 2-(4-methylphenyl)-5-[4-oxo-2-(4-phenylphenyl)chromen-3-yl]oxybenzonitrile.

Molecular Properties

Compound Name2-(4-methylphenyl)-5-[4-oxo-2-(4-phenylphenyl)chromen-3-yl]oxybenzonitrile
PubChem CID25148463
Molecular FormulaC35H23NO3
Molecular Weight505.57 g/mol
Exact Mass505.17
IUPAC Name2-(4-methylphenyl)-5-[4-oxo-2-(4-phenylphenyl)chromen-3-yl]oxybenzonitrile
SMILESCc1ccc(-c2ccc(Oc3c(-c4ccc(-c5ccccc5)cc4)oc4ccccc4c3=O)cc2C#N)cc1
InChIInChI=1S/C35H23NO3/c1-23-11-13-26(14-12-23)30-20-19-29(21-28(30)22-36)38-35-33(37)31-9-5-6-10-32(31)39-34(35)27-17-15-25(16-18-27)24-7-3-2-4-8-24/h2-21H,1H3
InChIKeyFCLBTOMNDGSSFD-UHFFFAOYSA-N
XLogP8.77
TPSA63.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.57
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-methoxy-2-(4-methylphenyl)chromen-4-one
CID 139049420
2-(2-phenyl-1-benzofuran-3-yl)benzonitrile
CID 154714478
6-chloro-3-[3-(4-methylphenoxy)propoxy]-2-phenylchromen-4-one
CID 7746607
4-(4-phenylphenoxy)benzene-1,2-dicarbonitrile
CID 746627
4,5-di(dibenzofuran-3-yl)-2-phenylbenzonitrile
CID 146355357
3-(3-methoxyphenyl)-2-(4-methylphenyl)-1-benzofuran
CID 135057387
7-hydroxy-2-methyl-3-(4-phenylphenoxy)chromen-4-one
CID 5408165
N-(4-cyano-1-phenylpyrazol-5-yl)-2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxybutanamide
CID 46303079
2-(3-methylphenyl)-3-phenylmethoxychromen-4-one
CID 175470082
1,2-dimethyl-3-phenylxanthen-9-one
CID 10732980
3-iodo-6-methyl-2-phenylchromen-4-one
CID 164665609
6-methyl-2-phenyl-1-benzofuran-3-carbonitrile
CID 66559410

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-5-[4-oxo-2-(4-phenylphenyl)chromen-3-yl]oxybenzonitrile?
The IUPAC name of 2-(4-methylphenyl)-5-[4-oxo-2-(4-phenylphenyl)chromen-3-yl]oxybenzonitrile (CID 25148463) is 2-(4-methylphenyl)-5-[4-oxo-2-(4-phenylphenyl)chromen-3-yl]oxybenzonitrile.
What is the SMILES notation for 2-(4-methylphenyl)-5-[4-oxo-2-(4-phenylphenyl)chromen-3-yl]oxybenzonitrile?
The canonical SMILES for 2-(4-methylphenyl)-5-[4-oxo-2-(4-phenylphenyl)chromen-3-yl]oxybenzonitrile is Cc1ccc(-c2ccc(Oc3c(-c4ccc(-c5ccccc5)cc4)oc4ccccc4c3=O)cc2C#N)cc1.
What is the InChIKey of 2-(4-methylphenyl)-5-[4-oxo-2-(4-phenylphenyl)chromen-3-yl]oxybenzonitrile?
The InChIKey is FCLBTOMNDGSSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H23NO3/c1-23-11-13-26(14-12-23)30-20-19-29(21-28(30)22-36)38-35-33(37)31-9-5-6-10-32(31)39-34(35)27-17-15-25(16-18-27)24-7-3-2-4-8-24/h2-21H,1H3.
What are the key properties of 2-(4-methylphenyl)-5-[4-oxo-2-(4-phenylphenyl)chromen-3-yl]oxybenzonitrile?
2-(4-methylphenyl)-5-[4-oxo-2-(4-phenylphenyl)chromen-3-yl]oxybenzonitrile has a molecular weight of 505.57 g/mol, XLogP of 8.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-5-[4-oxo-2-(4-phenylphenyl)chromen-3-yl]oxybenzonitrile is sourced from PubChem (CID 25148463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).