N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-3-(2-oxochromen-3-yl)benzamide

C30H20N2O4 — CID 2232288

IUPACN-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-3-(2-oxochromen-3-yl)benzamide
SMILESO=C(NCc1ccc(-c2nc3ccccc3o2)cc1)c1cccc(-c2cc3ccccc3oc2=O)c1
InChIInChI=1S/C30H20N2O4/c33-28(23-8-5-7-21(16-23)24-17-22-6-1-3-10-26(22)36-30(24)34)31-18-19-12-14-20(15-13-19)29-32-25-9-2-4-11-27(25)35-29/h1-17H,18H2,(H,31,33)
InChIKeyDFDDMXFFRVPGCW-UHFFFAOYSA-N
MW472.50 g/mol
LogP6.20
Rot. Bonds5

About N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-3-(2-oxochromen-3-yl)benzamide

N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-3-(2-oxochromen-3-yl)benzamide (PubChem CID 2232288) has the molecular formula C30H20N2O4 and a molecular weight of 472.50 g/mol. Its IUPAC name is N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-3-(2-oxochromen-3-yl)benzamide.

Molecular Properties

Compound NameN-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-3-(2-oxochromen-3-yl)benzamide
PubChem CID2232288
Molecular FormulaC30H20N2O4
Molecular Weight472.50 g/mol
Exact Mass472.14
IUPAC NameN-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-3-(2-oxochromen-3-yl)benzamide
SMILESO=C(NCc1ccc(-c2nc3ccccc3o2)cc1)c1cccc(-c2cc3ccccc3oc2=O)c1
InChIInChI=1S/C30H20N2O4/c33-28(23-8-5-7-21(16-23)24-17-22-6-1-3-10-26(22)36-30(24)34)31-18-19-12-14-20(15-13-19)29-32-25-9-2-4-11-27(25)35-29/h1-17H,18H2,(H,31,33)
InChIKeyDFDDMXFFRVPGCW-UHFFFAOYSA-N
XLogP6.20
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.50
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-3-(2-oxochromen-3-yl)benzamide?
The IUPAC name of N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-3-(2-oxochromen-3-yl)benzamide (CID 2232288) is N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-3-(2-oxochromen-3-yl)benzamide.
What is the SMILES notation for N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-3-(2-oxochromen-3-yl)benzamide?
The canonical SMILES for N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-3-(2-oxochromen-3-yl)benzamide is O=C(NCc1ccc(-c2nc3ccccc3o2)cc1)c1cccc(-c2cc3ccccc3oc2=O)c1.
What is the InChIKey of N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-3-(2-oxochromen-3-yl)benzamide?
The InChIKey is DFDDMXFFRVPGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N2O4/c33-28(23-8-5-7-21(16-23)24-17-22-6-1-3-10-26(22)36-30(24)34)31-18-19-12-14-20(15-13-19)29-32-25-9-2-4-11-27(25)35-29/h1-17H,18H2,(H,31,33).
What are the key properties of N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-3-(2-oxochromen-3-yl)benzamide?
N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-3-(2-oxochromen-3-yl)benzamide has a molecular weight of 472.50 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-3-(2-oxochromen-3-yl)benzamide is sourced from PubChem (CID 2232288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).