N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-2-oxochromene-3-carboxamide

C27H23NO6 — CID 20930276

IUPACN-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-2-oxochromene-3-carboxamide
SMILESCOc1ccc(CC(Cc2ccc3c(c2)OCO3)NC(=O)c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C27H23NO6/c1-31-21-9-6-17(7-10-21)12-20(13-18-8-11-24-25(14-18)33-16-32-24)28-26(29)22-15-19-4-2-3-5-23(19)34-27(22)30/h2-11,14-15,20H,12-13,16H2,1H3,(H,28,29)
InChIKeyIFCVUMULMUWSSW-UHFFFAOYSA-N
MW457.48 g/mol
LogP4.11
Rot. Bonds7

About N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-2-oxochromene-3-carboxamide

N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-2-oxochromene-3-carboxamide (PubChem CID 20930276) has the molecular formula C27H23NO6 and a molecular weight of 457.48 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-2-oxochromene-3-carboxamide
PubChem CID20930276
Molecular FormulaC27H23NO6
Molecular Weight457.48 g/mol
Exact Mass457.15
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-2-oxochromene-3-carboxamide
SMILESCOc1ccc(CC(Cc2ccc3c(c2)OCO3)NC(=O)c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C27H23NO6/c1-31-21-9-6-17(7-10-21)12-20(13-18-8-11-24-25(14-18)33-16-32-24)28-26(29)22-15-19-4-2-3-5-23(19)34-27(22)30/h2-11,14-15,20H,12-13,16H2,1H3,(H,28,29)
InChIKeyIFCVUMULMUWSSW-UHFFFAOYSA-N
XLogP4.11
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-4-chlorobenzamide
CID 92865420
N-(1,3-benzodioxol-5-ylmethyl)-2-oxochromene-3-carboxamide
CID 775794
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-oxochromene-3-carboxamide
CID 18143517
N-[(2R)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-4-ethoxybenzamide
CID 92865458
N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-2-phenylsulfanylacetamide
CID 46286318
4-acetamido-N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]benzamide
CID 46286319
N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-3-(dimethylamino)benzamide
CID 46286295
methyl 2-[[(2R)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]carbamoylamino]benzoate
CID 92865236
N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]cyclohexanecarboxamide
CID 46286311
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate
CID 7785531
2-oxo-N-[2,2,2-trichloro-1-[2-(4-methoxyphenyl)ethylamino]ethyl]chromene-3-carboxamide
CID 18884970
N-(1,3-benzodioxol-5-yl)-6-methoxy-2-oxochromene-3-carboxamide
CID 19207094

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-2-oxochromene-3-carboxamide (CID 20930276) is N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-2-oxochromene-3-carboxamide is COc1ccc(CC(Cc2ccc3c(c2)OCO3)NC(=O)c2cc3ccccc3oc2=O)cc1.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-2-oxochromene-3-carboxamide?
The InChIKey is IFCVUMULMUWSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO6/c1-31-21-9-6-17(7-10-21)12-20(13-18-8-11-24-25(14-18)33-16-32-24)28-26(29)22-15-19-4-2-3-5-23(19)34-27(22)30/h2-11,14-15,20H,12-13,16H2,1H3,(H,28,29).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-2-oxochromene-3-carboxamide?
N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-2-oxochromene-3-carboxamide has a molecular weight of 457.48 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 20930276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).