[2-(naphthalen-2-ylamino)-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate

C24H21NO6 — CID 8675052

IUPAC[2-(naphthalen-2-ylamino)-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)Nc2ccc3ccccc3c2)cc2c1OCCO2
InChIInChI=1S/C24H21NO6/c1-28-20-12-16(13-21-24(20)30-11-10-29-21)6-9-23(27)31-15-22(26)25-19-8-7-17-4-2-3-5-18(17)14-19/h2-9,12-14H,10-11,15H2,1H3,(H,25,26)/b9-6+
InChIKeyHQHPTEVZEVUAGD-RMKNXTFCSA-N
MW419.43 g/mol
LogP3.81
Rot. Bonds6

About [2-(naphthalen-2-ylamino)-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate

[2-(naphthalen-2-ylamino)-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate (PubChem CID 8675052) has the molecular formula C24H21NO6 and a molecular weight of 419.43 g/mol. Its IUPAC name is [2-(naphthalen-2-ylamino)-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(naphthalen-2-ylamino)-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
PubChem CID8675052
Molecular FormulaC24H21NO6
Molecular Weight419.43 g/mol
Exact Mass419.14
IUPAC Name[2-(naphthalen-2-ylamino)-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)Nc2ccc3ccccc3c2)cc2c1OCCO2
InChIInChI=1S/C24H21NO6/c1-28-20-12-16(13-21-24(20)30-11-10-29-21)6-9-23(27)31-15-22(26)25-19-8-7-17-4-2-3-5-18(17)14-19/h2-9,12-14H,10-11,15H2,1H3,(H,25,26)/b9-6+
InChIKeyHQHPTEVZEVUAGD-RMKNXTFCSA-N
XLogP3.81
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(4-tert-butylanilino)-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8675073
[2-(naphthalen-2-ylamino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2413044
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8675067
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8675100
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8675189
[2-(naphthalen-2-ylamino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7653938
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-phenyldiazenylphenyl)prop-2-enamide
CID 73272877
2-(4-ethoxyphenoxy)ethyl (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8675251
methyl 3-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]oxymethyl]benzoate
CID 8675349
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 16559516
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2119601
[2-(naphthalen-2-ylamino)-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate
CID 4130849

Frequently Asked Questions

What is the IUPAC name of [2-(naphthalen-2-ylamino)-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate?
The IUPAC name of [2-(naphthalen-2-ylamino)-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate (CID 8675052) is [2-(naphthalen-2-ylamino)-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate.
What is the SMILES notation for [2-(naphthalen-2-ylamino)-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate?
The canonical SMILES for [2-(naphthalen-2-ylamino)-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate is COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc3ccccc3c2)cc2c1OCCO2.
What is the InChIKey of [2-(naphthalen-2-ylamino)-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate?
The InChIKey is HQHPTEVZEVUAGD-RMKNXTFCSA-N. The full InChI is InChI=1S/C24H21NO6/c1-28-20-12-16(13-21-24(20)30-11-10-29-21)6-9-23(27)31-15-22(26)25-19-8-7-17-4-2-3-5-18(17)14-19/h2-9,12-14H,10-11,15H2,1H3,(H,25,26)/b9-6+.
What are the key properties of [2-(naphthalen-2-ylamino)-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate?
[2-(naphthalen-2-ylamino)-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate has a molecular weight of 419.43 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(naphthalen-2-ylamino)-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate is sourced from PubChem (CID 8675052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).