N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]-3-(2-oxochromen-3-yl)benzamide

C28H21NO6 — CID 28675598

IUPACN-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]-3-(2-oxochromen-3-yl)benzamide
SMILESCOc1cc(NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)ccc1-c1ccc(CO)o1
InChIInChI=1S/C28H21NO6/c1-33-26-15-20(9-11-22(26)25-12-10-21(16-30)34-25)29-27(31)19-7-4-6-17(13-19)23-14-18-5-2-3-8-24(18)35-28(23)32/h2-15,30H,16H2,1H3,(H,29,31)
InChIKeyBPMUEEWSXOOBEN-UHFFFAOYSA-N
MW467.48 g/mol
LogP5.47
Rot. Bonds6

About N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]-3-(2-oxochromen-3-yl)benzamide

N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]-3-(2-oxochromen-3-yl)benzamide (PubChem CID 28675598) has the molecular formula C28H21NO6 and a molecular weight of 467.48 g/mol. Its IUPAC name is N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]-3-(2-oxochromen-3-yl)benzamide.

Molecular Properties

Compound NameN-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]-3-(2-oxochromen-3-yl)benzamide
PubChem CID28675598
Molecular FormulaC28H21NO6
Molecular Weight467.48 g/mol
Exact Mass467.14
IUPAC NameN-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]-3-(2-oxochromen-3-yl)benzamide
SMILESCOc1cc(NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)ccc1-c1ccc(CO)o1
InChIInChI=1S/C28H21NO6/c1-33-26-15-20(9-11-22(26)25-12-10-21(16-30)34-25)29-27(31)19-7-4-6-17(13-19)23-14-18-5-2-3-8-24(18)35-28(23)32/h2-15,30H,16H2,1H3,(H,29,31)
InChIKeyBPMUEEWSXOOBEN-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-[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]-3-(2-oxochromen-3-yl)benzamide
CID 28675580
N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]naphthalene-2-carboxamide
CID 28668742
3-chloro-N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]benzamide
CID 28667496
N-(4-methylphenyl)-3-(2-oxochromen-3-yl)benzamide
CID 4237295
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3-(2-oxochromen-3-yl)benzamide
CID 3659488
3,4-dimethoxy-N-[4-(2-oxochromen-3-yl)phenyl]benzamide
CID 6486652
N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]-3,5-dimethoxybenzamide
CID 28675012
4-[[3-(2-oxochromen-3-yl)benzoyl]amino]benzoic acid
CID 28675540
N-(3-chloro-4-methylphenyl)-3-(2-oxochromen-3-yl)benzamide
CID 5114053
3,5-dimethoxy-N-[3-methoxy-4-(2-oxochromen-3-yl)phenyl]benzamide
CID 1256387
3-(2-oxochromen-3-yl)-N-(4-propan-2-ylphenyl)benzamide
CID 3790128
N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-3-(2-oxochromen-3-yl)benzamide
CID 2003866

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]-3-(2-oxochromen-3-yl)benzamide?
The IUPAC name of N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]-3-(2-oxochromen-3-yl)benzamide (CID 28675598) is N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]-3-(2-oxochromen-3-yl)benzamide.
What is the SMILES notation for N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]-3-(2-oxochromen-3-yl)benzamide?
The canonical SMILES for N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]-3-(2-oxochromen-3-yl)benzamide is COc1cc(NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)ccc1-c1ccc(CO)o1.
What is the InChIKey of N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]-3-(2-oxochromen-3-yl)benzamide?
The InChIKey is BPMUEEWSXOOBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21NO6/c1-33-26-15-20(9-11-22(26)25-12-10-21(16-30)34-25)29-27(31)19-7-4-6-17(13-19)23-14-18-5-2-3-8-24(18)35-28(23)32/h2-15,30H,16H2,1H3,(H,29,31).
What are the key properties of N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]-3-(2-oxochromen-3-yl)benzamide?
N-[4-[5-(hydroxymethyl)furan-2-yl]-3-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-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]-3-(2-oxochromen-3-yl)benzamide is sourced from PubChem (CID 28675598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).