N-[7-(2,3-dihydroxypropoxy)-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide

C28H27NO8 — CID 53260096

IUPACN-[7-(2,3-dihydroxypropoxy)-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
SMILESCOc1cccc(-c2cc(C(=O)Nc3cc4ccc(OCC(O)CO)c(C)c4oc3=O)ccc2OC)c1
InChIInChI=1S/C28H27NO8/c1-16-24(36-15-20(31)14-30)9-7-18-13-23(28(33)37-26(16)18)29-27(32)19-8-10-25(35-3)22(12-19)17-5-4-6-21(11-17)34-2/h4-13,20,30-31H,14-15H2,1-3H3,(H,29,32)
InChIKeyQDGTXNBNRHTXCP-UHFFFAOYSA-N
MW505.52 g/mol
LogP3.77
Rot. Bonds9

About N-[7-(2,3-dihydroxypropoxy)-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide

N-[7-(2,3-dihydroxypropoxy)-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide (PubChem CID 53260096) has the molecular formula C28H27NO8 and a molecular weight of 505.52 g/mol. Its IUPAC name is N-[7-(2,3-dihydroxypropoxy)-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide.

Molecular Properties

Compound NameN-[7-(2,3-dihydroxypropoxy)-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
PubChem CID53260096
Molecular FormulaC28H27NO8
Molecular Weight505.52 g/mol
Exact Mass505.17
IUPAC NameN-[7-(2,3-dihydroxypropoxy)-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
SMILESCOc1cccc(-c2cc(C(=O)Nc3cc4ccc(OCC(O)CO)c(C)c4oc3=O)ccc2OC)c1
InChIInChI=1S/C28H27NO8/c1-16-24(36-15-20(31)14-30)9-7-18-13-23(28(33)37-26(16)18)29-27(32)19-8-10-25(35-3)22(12-19)17-5-4-6-21(11-17)34-2/h4-13,20,30-31H,14-15H2,1-3H3,(H,29,32)
InChIKeyQDGTXNBNRHTXCP-UHFFFAOYSA-N
XLogP3.77
TPSA127.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.52
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[7-(2,3-dihydroxypropoxy)-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
The IUPAC name of N-[7-(2,3-dihydroxypropoxy)-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide (CID 53260096) is N-[7-(2,3-dihydroxypropoxy)-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide.
What is the SMILES notation for N-[7-(2,3-dihydroxypropoxy)-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
The canonical SMILES for N-[7-(2,3-dihydroxypropoxy)-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide is COc1cccc(-c2cc(C(=O)Nc3cc4ccc(OCC(O)CO)c(C)c4oc3=O)ccc2OC)c1.
What is the InChIKey of N-[7-(2,3-dihydroxypropoxy)-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
The InChIKey is QDGTXNBNRHTXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO8/c1-16-24(36-15-20(31)14-30)9-7-18-13-23(28(33)37-26(16)18)29-27(32)19-8-10-25(35-3)22(12-19)17-5-4-6-21(11-17)34-2/h4-13,20,30-31H,14-15H2,1-3H3,(H,29,32).
What are the key properties of N-[7-(2,3-dihydroxypropoxy)-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
N-[7-(2,3-dihydroxypropoxy)-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide has a molecular weight of 505.52 g/mol, XLogP of 3.77, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(2,3-dihydroxypropoxy)-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide is sourced from PubChem (CID 53260096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).