N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-(2-oxochromen-3-yl)benzamide

C31H22N2O4 — CID 3904320

IUPACN-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-(2-oxochromen-3-yl)benzamide
SMILESCc1cc(C)c2oc(-c3cccc(NC(=O)c4cccc(-c5cc6ccccc6oc5=O)c4)c3)nc2c1
InChIInChI=1S/C31H22N2O4/c1-18-13-19(2)28-26(14-18)33-30(37-28)23-10-6-11-24(16-23)32-29(34)22-9-5-8-20(15-22)25-17-21-7-3-4-12-27(21)36-31(25)35/h3-17H,1-2H3,(H,32,34)
InChIKeyDNDPXXFCUFJVJH-UHFFFAOYSA-N
MW486.53 g/mol
LogP7.14
Rot. Bonds4

About N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-(2-oxochromen-3-yl)benzamide

N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-(2-oxochromen-3-yl)benzamide (PubChem CID 3904320) has the molecular formula C31H22N2O4 and a molecular weight of 486.53 g/mol. Its IUPAC name is N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-(2-oxochromen-3-yl)benzamide.

Molecular Properties

Compound NameN-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-(2-oxochromen-3-yl)benzamide
PubChem CID3904320
Molecular FormulaC31H22N2O4
Molecular Weight486.53 g/mol
Exact Mass486.16
IUPAC NameN-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-(2-oxochromen-3-yl)benzamide
SMILESCc1cc(C)c2oc(-c3cccc(NC(=O)c4cccc(-c5cc6ccccc6oc5=O)c4)c3)nc2c1
InChIInChI=1S/C31H22N2O4/c1-18-13-19(2)28-26(14-18)33-30(37-28)23-10-6-11-24(16-23)32-29(34)22-9-5-8-20(15-22)25-17-21-7-3-4-12-27(21)36-31(25)35/h3-17H,1-2H3,(H,32,34)
InChIKeyDNDPXXFCUFJVJH-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-4-(2-oxochromen-3-yl)benzamide
CID 3637039
N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-iodobenzamide
CID 3106200
N-(4-methylphenyl)-3-(2-oxochromen-3-yl)benzamide
CID 4237295
N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-nitrobenzamide
CID 3106201
N-(3-chloro-4-methylphenyl)-3-(2-oxochromen-3-yl)benzamide
CID 5114053
2,2,2-trichloro-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 1338293
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2-oxochromen-3-yl)benzamide
CID 5124453
N-[3-(2-oxochromen-3-yl)phenyl]acetamide
CID 17102592
4-[[3-(2-oxochromen-3-yl)benzoyl]amino]benzoic acid
CID 28675540
3-(2-oxochromen-3-yl)-N-(2-phenylbenzotriazol-5-yl)benzamide
CID 4038704
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3-(2-oxochromen-3-yl)benzamide
CID 3659488
3-(2-oxochromen-3-yl)-N-(4-propan-2-ylphenyl)benzamide
CID 3790128

Frequently Asked Questions

What is the IUPAC name of N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-(2-oxochromen-3-yl)benzamide?
The IUPAC name of N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-(2-oxochromen-3-yl)benzamide (CID 3904320) is N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-(2-oxochromen-3-yl)benzamide.
What is the SMILES notation for N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-(2-oxochromen-3-yl)benzamide?
The canonical SMILES for N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-(2-oxochromen-3-yl)benzamide is Cc1cc(C)c2oc(-c3cccc(NC(=O)c4cccc(-c5cc6ccccc6oc5=O)c4)c3)nc2c1.
What is the InChIKey of N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-(2-oxochromen-3-yl)benzamide?
The InChIKey is DNDPXXFCUFJVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N2O4/c1-18-13-19(2)28-26(14-18)33-30(37-28)23-10-6-11-24(16-23)32-29(34)22-9-5-8-20(15-22)25-17-21-7-3-4-12-27(21)36-31(25)35/h3-17H,1-2H3,(H,32,34).
What are the key properties of N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-(2-oxochromen-3-yl)benzamide?
N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-(2-oxochromen-3-yl)benzamide 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-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-(2-oxochromen-3-yl)benzamide is sourced from PubChem (CID 3904320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).