N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]-3-(2-oxochromen-3-yl)benzamide

C28H21NO6 — CID 28675580

IUPACN-[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]-3-(2-oxochromen-3-yl)benzamide
SMILESCOc1ccc(-c2ccc(CO)o2)cc1NC(=O)c1cccc(-c2cc3ccccc3oc2=O)c1
InChIInChI=1S/C28H21NO6/c1-33-26-11-9-19(25-12-10-21(16-30)34-25)15-23(26)29-27(31)20-7-4-6-17(13-20)22-14-18-5-2-3-8-24(18)35-28(22)32/h2-15,30H,16H2,1H3,(H,29,31)
InChIKeyDYPUEQVIEQDCJI-UHFFFAOYSA-N
MW467.48 g/mol
LogP5.47
Rot. Bonds6

About N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]-3-(2-oxochromen-3-yl)benzamide

N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]-3-(2-oxochromen-3-yl)benzamide (PubChem CID 28675580) has the molecular formula C28H21NO6 and a molecular weight of 467.48 g/mol. Its IUPAC name is N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]-3-(2-oxochromen-3-yl)benzamide.

Molecular Properties

Compound NameN-[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]-3-(2-oxochromen-3-yl)benzamide
PubChem CID28675580
Molecular FormulaC28H21NO6
Molecular Weight467.48 g/mol
Exact Mass467.14
IUPAC NameN-[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]-3-(2-oxochromen-3-yl)benzamide
SMILESCOc1ccc(-c2ccc(CO)o2)cc1NC(=O)c1cccc(-c2cc3ccccc3oc2=O)c1
InChIInChI=1S/C28H21NO6/c1-33-26-11-9-19(25-12-10-21(16-30)34-25)15-23(26)29-27(31)20-7-4-6-17(13-20)22-14-18-5-2-3-8-24(18)35-28(22)32/h2-15,30H,16H2,1H3,(H,29,31)
InChIKeyDYPUEQVIEQDCJI-UHFFFAOYSA-N
XLogP5.47
TPSA101.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.48
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]-3-(2-oxochromen-3-yl)benzamide
CID 28675598
N-[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]-3-(2-oxochromen-3-yl)benzamide
CID 4682019
N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]-1-benzofuran-2-carboxamide
CID 28669452
N-(2-methoxyphenyl)-4-(2-oxochromen-3-yl)benzamide
CID 2958481
3-bromo-4-ethoxy-N-[2-methoxy-5-(2-oxochromen-3-yl)phenyl]benzamide
CID 2219017
N-[2-methoxy-5-(2-oxochromen-3-yl)phenyl]-2-phenylacetamide
CID 3899634
N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]-4-methylbenzamide
CID 28666764
2,5-dichloro-N-[2-methoxy-5-(2-oxochromen-3-yl)phenyl]benzamide
CID 5126605
N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]-3,4,5-trimethoxybenzamide
CID 28674937
3,4-dimethoxy-N-[4-(2-oxochromen-3-yl)phenyl]benzamide
CID 6486652
4-bromo-N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]benzamide
CID 28667739
N-(4-methylphenyl)-3-(2-oxochromen-3-yl)benzamide
CID 4237295

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]-3-(2-oxochromen-3-yl)benzamide?
The IUPAC name of N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]-3-(2-oxochromen-3-yl)benzamide (CID 28675580) is N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]-3-(2-oxochromen-3-yl)benzamide.
What is the SMILES notation for N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]-3-(2-oxochromen-3-yl)benzamide?
The canonical SMILES for N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]-3-(2-oxochromen-3-yl)benzamide is COc1ccc(-c2ccc(CO)o2)cc1NC(=O)c1cccc(-c2cc3ccccc3oc2=O)c1.
What is the InChIKey of N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]-3-(2-oxochromen-3-yl)benzamide?
The InChIKey is DYPUEQVIEQDCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21NO6/c1-33-26-11-9-19(25-12-10-21(16-30)34-25)15-23(26)29-27(31)20-7-4-6-17(13-20)22-14-18-5-2-3-8-24(18)35-28(22)32/h2-15,30H,16H2,1H3,(H,29,31).
What are the key properties of N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]-3-(2-oxochromen-3-yl)benzamide?
N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]-3-(2-oxochromen-3-yl)benzamide has a molecular weight of 467.48 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]-3-(2-oxochromen-3-yl)benzamide is sourced from PubChem (CID 28675580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).