2-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]butanoic acid

C16H19NO6 — CID 75402377

IUPAC2-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]butanoic acid
SMILESCCC(NC(=O)/C=C/c1cc(OC)c2c(c1)OCCO2)C(=O)O
InChIInChI=1S/C16H19NO6/c1-3-11(16(19)20)17-14(18)5-4-10-8-12(21-2)15-13(9-10)22-6-7-23-15/h4-5,8-9,11H,3,6-7H2,1-2H3,(H,17,18)(H,19,20)/b5-4+
InChIKeyFDHAYPZQSUUMPO-SNAWJCMRSA-N
MW321.33 g/mol
LogP1.46
Rot. Bonds6

About 2-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]butanoic acid

2-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]butanoic acid (PubChem CID 75402377) has the molecular formula C16H19NO6 and a molecular weight of 321.33 g/mol. Its IUPAC name is 2-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]butanoic acid
PubChem CID75402377
Molecular FormulaC16H19NO6
Molecular Weight321.33 g/mol
Exact Mass321.12
IUPAC Name2-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]butanoic acid
SMILESCCC(NC(=O)/C=C/c1cc(OC)c2c(c1)OCCO2)C(=O)O
InChIInChI=1S/C16H19NO6/c1-3-11(16(19)20)17-14(18)5-4-10-8-12(21-2)15-13(9-10)22-6-7-23-15/h4-5,8-9,11H,3,6-7H2,1-2H3,(H,17,18)(H,19,20)/b5-4+
InChIKeyFDHAYPZQSUUMPO-SNAWJCMRSA-N
XLogP1.46
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]butanoic acid with MolForge

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Related Compounds

2-[3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoylamino]pentanoic acid
CID 91943985
(2S)-2-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-N-propylpropanamide
CID 8742874
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoic acid
CID 4962069
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 16559583
(E)-N-cyclooctyl-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 30453199
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 16559489
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 16559516
propan-2-yl 3-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoate
CID 24516801
(E)-N-(2-ethylsulfonylphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 55613509
(E)-N-benzyl-N-butan-2-yl-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 43044478
(E)-N-(2,6-difluorophenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 51188992
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-phenyldiazenylphenyl)prop-2-enamide
CID 73272877

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]butanoic acid?
The IUPAC name of 2-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]butanoic acid (CID 75402377) is 2-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 2-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]butanoic acid?
The canonical SMILES for 2-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]butanoic acid is CCC(NC(=O)/C=C/c1cc(OC)c2c(c1)OCCO2)C(=O)O.
What is the InChIKey of 2-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]butanoic acid?
The InChIKey is FDHAYPZQSUUMPO-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H19NO6/c1-3-11(16(19)20)17-14(18)5-4-10-8-12(21-2)15-13(9-10)22-6-7-23-15/h4-5,8-9,11H,3,6-7H2,1-2H3,(H,17,18)(H,19,20)/b5-4+.
What are the key properties of 2-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]butanoic acid?
2-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]butanoic acid has a molecular weight of 321.33 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 75402377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).