N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide

C26H21NO5 — CID 4210141

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
SMILESCc1c(-c2ccccc2)oc2c(C(=O)NCC3COc4ccccc4O3)cccc2c1=O
InChIInChI=1S/C26H21NO5/c1-16-23(28)19-10-7-11-20(25(19)32-24(16)17-8-3-2-4-9-17)26(29)27-14-18-15-30-21-12-5-6-13-22(21)31-18/h2-13,18H,14-15H2,1H3,(H,27,29)
InChIKeyJEGQQPCTJDUJHA-UHFFFAOYSA-N
MW427.46 g/mol
LogP4.34
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide (PubChem CID 4210141) has the molecular formula C26H21NO5 and a molecular weight of 427.46 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
PubChem CID4210141
Molecular FormulaC26H21NO5
Molecular Weight427.46 g/mol
Exact Mass427.14
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
SMILESCc1c(-c2ccccc2)oc2c(C(=O)NCC3COc4ccccc4O3)cccc2c1=O
InChIInChI=1S/C26H21NO5/c1-16-23(28)19-10-7-11-20(25(19)32-24(16)17-8-3-2-4-9-17)26(29)27-14-18-15-30-21-12-5-6-13-22(21)31-18/h2-13,18H,14-15H2,1H3,(H,27,29)
InChIKeyJEGQQPCTJDUJHA-UHFFFAOYSA-N
XLogP4.34
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 95704830
2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]benzoic acid
CID 6931697
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 41009907
2-hydroxy-3-[(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)amino]propanoic acid
CID 166207623
N-(2-ethylsulfonylethyl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 166187970
3-methyl-4-oxo-2-phenyl-N-(2-pyrrol-1-ylethyl)chromene-8-carboxamide
CID 125433000
N-tert-butyl-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 8779941
3-methyl-N-(2-methylcyclobutyl)-4-oxo-2-phenylchromene-8-carboxamide
CID 166200068
N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]-2-methylbenzamide
CID 51166783
N-[2-(4-bromoanilino)-2-oxoethyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 55878876
3-(benzenesulfonamido)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-methylbenzamide
CID 100577379
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methyl-2-nitrobenzamide
CID 7924835

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide (CID 4210141) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide is Cc1c(-c2ccccc2)oc2c(C(=O)NCC3COc4ccccc4O3)cccc2c1=O.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide?
The InChIKey is JEGQQPCTJDUJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO5/c1-16-23(28)19-10-7-11-20(25(19)32-24(16)17-8-3-2-4-9-17)26(29)27-14-18-15-30-21-12-5-6-13-22(21)31-18/h2-13,18H,14-15H2,1H3,(H,27,29).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide has a molecular weight of 427.46 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide is sourced from PubChem (CID 4210141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).