N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxochromene-3-carboxamide

C20H19NO5 — CID 2333990

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxochromene-3-carboxamide
SMILESCOc1ccc(CCNC(=O)c2coc3ccccc3c2=O)cc1OC
InChIInChI=1S/C20H19NO5/c1-24-17-8-7-13(11-18(17)25-2)9-10-21-20(23)15-12-26-16-6-4-3-5-14(16)19(15)22/h3-8,11-12H,9-10H2,1-2H3,(H,21,23)
InChIKeyLRYJGPMMQOVPRW-UHFFFAOYSA-N
MW353.37 g/mol
LogP2.78
Rot. Bonds6

About N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxochromene-3-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxochromene-3-carboxamide (PubChem CID 2333990) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxochromene-3-carboxamide
PubChem CID2333990
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxochromene-3-carboxamide
SMILESCOc1ccc(CCNC(=O)c2coc3ccccc3c2=O)cc1OC
InChIInChI=1S/C20H19NO5/c1-24-17-8-7-13(11-18(17)25-2)9-10-21-20(23)15-12-26-16-6-4-3-5-14(16)19(15)22/h3-8,11-12H,9-10H2,1-2H3,(H,21,23)
InChIKeyLRYJGPMMQOVPRW-UHFFFAOYSA-N
XLogP2.78
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxochromene-3-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxochromene-3-carboxamide (CID 2333990) is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxochromene-3-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxochromene-3-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxochromene-3-carboxamide is COc1ccc(CCNC(=O)c2coc3ccccc3c2=O)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxochromene-3-carboxamide?
The InChIKey is LRYJGPMMQOVPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5/c1-24-17-8-7-13(11-18(17)25-2)9-10-21-20(23)15-12-26-16-6-4-3-5-14(16)19(15)22/h3-8,11-12H,9-10H2,1-2H3,(H,21,23).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxochromene-3-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxochromene-3-carboxamide has a molecular weight of 353.37 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxochromene-3-carboxamide is sourced from PubChem (CID 2333990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).