N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide

C31H22N2O4 — CID 4055823

IUPACN-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide
SMILESCc1ccc(-c2c(C(=O)Nc3cccc(-c4nc5ccc(C)cc5o4)c3)oc(=O)c3ccccc23)cc1
InChIInChI=1S/C31H22N2O4/c1-18-10-13-20(14-11-18)27-23-8-3-4-9-24(23)31(35)37-28(27)29(34)32-22-7-5-6-21(17-22)30-33-25-15-12-19(2)16-26(25)36-30/h3-17H,1-2H3,(H,32,34)
InChIKeyRPSJKAQDHPDEMD-UHFFFAOYSA-N
MW486.53 g/mol
LogP7.14
Rot. Bonds4

About N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide

N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide (PubChem CID 4055823) has the molecular formula C31H22N2O4 and a molecular weight of 486.53 g/mol. Its IUPAC name is N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide.

Molecular Properties

Compound NameN-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide
PubChem CID4055823
Molecular FormulaC31H22N2O4
Molecular Weight486.53 g/mol
Exact Mass486.16
IUPAC NameN-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide
SMILESCc1ccc(-c2c(C(=O)Nc3cccc(-c4nc5ccc(C)cc5o4)c3)oc(=O)c3ccccc23)cc1
InChIInChI=1S/C31H22N2O4/c1-18-10-13-20(14-11-18)27-23-8-3-4-9-24(23)31(35)37-28(27)29(34)32-22-7-5-6-21(17-22)30-33-25-15-12-19(2)16-26(25)36-30/h3-17H,1-2H3,(H,32,34)
InChIKeyRPSJKAQDHPDEMD-UHFFFAOYSA-N
XLogP7.14
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.53
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-oxo-4-phenylisochromene-3-carboxamide
CID 5170321
N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-4-phenylbenzamide
CID 3125064
4-bromo-3-methoxy-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]naphthalene-2-carboxamide
CID 17116920
N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 3912982
N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]naphthalene-1-carboxamide
CID 3100050
3,6-dichloro-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 5173058
2-chloro-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]pyridine-3-carboxamide
CID 16740413
3,4-dimethoxy-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 1114227
N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 869599
(2S)-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]oxolane-2-carboxamide
CID 7379449
N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-oxochromene-3-carboxamide
CID 3632936
N-(2-chloro-4-methylphenyl)-1-oxo-4-phenylisochromene-3-carboxamide
CID 20854042

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide?
The IUPAC name of N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide (CID 4055823) is N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide.
What is the SMILES notation for N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide?
The canonical SMILES for N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide is Cc1ccc(-c2c(C(=O)Nc3cccc(-c4nc5ccc(C)cc5o4)c3)oc(=O)c3ccccc23)cc1.
What is the InChIKey of N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide?
The InChIKey is RPSJKAQDHPDEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N2O4/c1-18-10-13-20(14-11-18)27-23-8-3-4-9-24(23)31(35)37-28(27)29(34)32-22-7-5-6-21(17-22)30-33-25-15-12-19(2)16-26(25)36-30/h3-17H,1-2H3,(H,32,34).
What are the key properties of N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide?
N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide has a molecular weight of 486.53 g/mol, XLogP of 7.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-4-(4-methylphenyl)-1-oxoisochromene-3-carboxamide is sourced from PubChem (CID 4055823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).