3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-phenyldiazenylphenyl)prop-2-enamide

C24H21N3O4 — CID 73272877

IUPAC3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-phenyldiazenylphenyl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2ccc(/N=N/c3ccccc3)cc2)cc2c1OCCO2
InChIInChI=1S/C24H21N3O4/c1-29-21-15-17(16-22-24(21)31-14-13-30-22)7-12-23(28)25-18-8-10-20(11-9-18)27-26-19-5-3-2-4-6-19/h2-12,15-16H,13-14H2,1H3,(H,25,28)/b12-7?,27-26+
InChIKeyFPGSSVSGBMDVMY-PZNVTFBSSA-N
MW415.45 g/mol
LogP5.53
Rot. Bonds6

About 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-phenyldiazenylphenyl)prop-2-enamide

3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-phenyldiazenylphenyl)prop-2-enamide (PubChem CID 73272877) has the molecular formula C24H21N3O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-phenyldiazenylphenyl)prop-2-enamide.

Molecular Properties

Compound Name3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-phenyldiazenylphenyl)prop-2-enamide
PubChem CID73272877
Molecular FormulaC24H21N3O4
Molecular Weight415.45 g/mol
Exact Mass415.15
IUPAC Name3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-phenyldiazenylphenyl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2ccc(/N=N/c3ccccc3)cc2)cc2c1OCCO2
InChIInChI=1S/C24H21N3O4/c1-29-21-15-17(16-22-24(21)31-14-13-30-22)7-12-23(28)25-18-8-10-20(11-9-18)27-26-19-5-3-2-4-6-19/h2-12,15-16H,13-14H2,1H3,(H,25,28)/b12-7?,27-26+
InChIKeyFPGSSVSGBMDVMY-PZNVTFBSSA-N
XLogP5.53
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.45
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 16559516
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-pyridin-3-ylprop-2-enamide
CID 30507129
(E)-N-(3-acetamido-4-methylphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 55747060
(E)-N-(2,6-difluorophenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 51188992
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]prop-2-enamide
CID 8534255
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoic acid
CID 4962069
(E)-N-(2-ethylsulfonylphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 55613509
N-(2,3-difluorophenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 76871539
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 16559489
(E)-N-[2-(difluoromethylsulfanyl)phenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 36672954
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
CID 8891200
(E)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 8891258

Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-phenyldiazenylphenyl)prop-2-enamide?
The IUPAC name of 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-phenyldiazenylphenyl)prop-2-enamide (CID 73272877) is 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-phenyldiazenylphenyl)prop-2-enamide.
What is the SMILES notation for 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-phenyldiazenylphenyl)prop-2-enamide?
The canonical SMILES for 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-phenyldiazenylphenyl)prop-2-enamide is COc1cc(C=CC(=O)Nc2ccc(/N=N/c3ccccc3)cc2)cc2c1OCCO2.
What is the InChIKey of 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-phenyldiazenylphenyl)prop-2-enamide?
The InChIKey is FPGSSVSGBMDVMY-PZNVTFBSSA-N. The full InChI is InChI=1S/C24H21N3O4/c1-29-21-15-17(16-22-24(21)31-14-13-30-22)7-12-23(28)25-18-8-10-20(11-9-18)27-26-19-5-3-2-4-6-19/h2-12,15-16H,13-14H2,1H3,(H,25,28)/b12-7?,27-26+.
What are the key properties of 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-phenyldiazenylphenyl)prop-2-enamide?
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-phenyldiazenylphenyl)prop-2-enamide has a molecular weight of 415.45 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-phenyldiazenylphenyl)prop-2-enamide is sourced from PubChem (CID 73272877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).