methyl 3-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-(2-methylpropyl)amino]propanoate

C19H24ClNO5 — CID 55819778

IUPACmethyl 3-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-(2-methylpropyl)amino]propanoate
SMILESCOC(=O)CCN(CC(C)C)C(=O)/C=C/c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C19H24ClNO5/c1-13(2)12-21(7-6-18(23)24-3)17(22)5-4-14-10-15(20)19-16(11-14)25-8-9-26-19/h4-5,10-11,13H,6-9,12H2,1-3H3/b5-4+
InChIKeyAYQQIOFRFUQBFU-SNAWJCMRSA-N
MW381.86 g/mol
LogP3.17
Rot. Bonds7

About methyl 3-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-(2-methylpropyl)amino]propanoate

methyl 3-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-(2-methylpropyl)amino]propanoate (PubChem CID 55819778) has the molecular formula C19H24ClNO5 and a molecular weight of 381.86 g/mol. Its IUPAC name is methyl 3-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-(2-methylpropyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-(2-methylpropyl)amino]propanoate
PubChem CID55819778
Molecular FormulaC19H24ClNO5
Molecular Weight381.86 g/mol
Exact Mass381.13
IUPAC Namemethyl 3-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-(2-methylpropyl)amino]propanoate
SMILESCOC(=O)CCN(CC(C)C)C(=O)/C=C/c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C19H24ClNO5/c1-13(2)12-21(7-6-18(23)24-3)17(22)5-4-14-10-15(20)19-16(11-14)25-8-9-26-19/h4-5,10-11,13H,6-9,12H2,1-3H3/b5-4+
InChIKeyAYQQIOFRFUQBFU-SNAWJCMRSA-N
XLogP3.17
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N,N-dipropylprop-2-enamide
CID 76885865
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoic acid
CID 6235455
methyl 3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl-(2-methylpropyl)amino]propanoate
CID 47093713
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N',N'-dimethylprop-2-enehydrazide
CID 9180339
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-hydroxyethyl)prop-2-enamide
CID 78794635
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylprop-2-enamide
CID 43021274
methyl 3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-ethylamino]propanoate
CID 61009217
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate
CID 9062850
methyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-propan-2-ylamino]acetate
CID 62027394
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
CID 9224860
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8960294
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]prop-2-enamide
CID 39756962

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-(2-methylpropyl)amino]propanoate?
The IUPAC name of methyl 3-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-(2-methylpropyl)amino]propanoate (CID 55819778) is methyl 3-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-(2-methylpropyl)amino]propanoate.
What is the SMILES notation for methyl 3-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-(2-methylpropyl)amino]propanoate?
The canonical SMILES for methyl 3-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-(2-methylpropyl)amino]propanoate is COC(=O)CCN(CC(C)C)C(=O)/C=C/c1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of methyl 3-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-(2-methylpropyl)amino]propanoate?
The InChIKey is AYQQIOFRFUQBFU-SNAWJCMRSA-N. The full InChI is InChI=1S/C19H24ClNO5/c1-13(2)12-21(7-6-18(23)24-3)17(22)5-4-14-10-15(20)19-16(11-14)25-8-9-26-19/h4-5,10-11,13H,6-9,12H2,1-3H3/b5-4+.
What are the key properties of methyl 3-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-(2-methylpropyl)amino]propanoate?
methyl 3-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-(2-methylpropyl)amino]propanoate has a molecular weight of 381.86 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-(2-methylpropyl)amino]propanoate is sourced from PubChem (CID 55819778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).