oxan-2-ylmethyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate

C16H17ClO5 — CID 76865635

IUPACoxan-2-ylmethyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
SMILESO=C(C=Cc1cc(Cl)c2c(c1)OCO2)OCC1CCCCO1
InChIInChI=1S/C16H17ClO5/c17-13-7-11(8-14-16(13)22-10-21-14)4-5-15(18)20-9-12-3-1-2-6-19-12/h4-5,7-8,12H,1-3,6,9-10H2
InChIKeyMSWMBAGGAMRFAI-UHFFFAOYSA-N
MW324.76 g/mol
LogP3.19
Rot. Bonds4

About oxan-2-ylmethyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate

oxan-2-ylmethyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate (PubChem CID 76865635) has the molecular formula C16H17ClO5 and a molecular weight of 324.76 g/mol. Its IUPAC name is oxan-2-ylmethyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate.

Molecular Properties

Compound Nameoxan-2-ylmethyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
PubChem CID76865635
Molecular FormulaC16H17ClO5
Molecular Weight324.76 g/mol
Exact Mass324.08
IUPAC Nameoxan-2-ylmethyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
SMILESO=C(C=Cc1cc(Cl)c2c(c1)OCO2)OCC1CCCCO1
InChIInChI=1S/C16H17ClO5/c17-13-7-11(8-14-16(13)22-10-21-14)4-5-15(18)20-9-12-3-1-2-6-19-12/h4-5,7-8,12H,1-3,6,9-10H2
InChIKeyMSWMBAGGAMRFAI-UHFFFAOYSA-N
XLogP3.19
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.76
LogP ≤ 53.19
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

[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8660925
oxan-2-ylmethyl 3-phenylprop-2-enoate
CID 73083639
[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 76854252
phenacyl (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8660952
oxan-2-ylmethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoate
CID 76856622
(5-methyl-1,2-oxazol-3-yl)methyl (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 9063219
(3-fluorophenyl)methyl (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8661203
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 11930699
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8632924
methyl 4-[(E)-3-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]-3-oxoprop-1-enyl]benzoate
CID 8857479
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8971937
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8661143

Frequently Asked Questions

What is the IUPAC name of oxan-2-ylmethyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate?
The IUPAC name of oxan-2-ylmethyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate (CID 76865635) is oxan-2-ylmethyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate.
What is the SMILES notation for oxan-2-ylmethyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate?
The canonical SMILES for oxan-2-ylmethyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate is O=C(C=Cc1cc(Cl)c2c(c1)OCO2)OCC1CCCCO1.
What is the InChIKey of oxan-2-ylmethyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate?
The InChIKey is MSWMBAGGAMRFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClO5/c17-13-7-11(8-14-16(13)22-10-21-14)4-5-15(18)20-9-12-3-1-2-6-19-12/h4-5,7-8,12H,1-3,6,9-10H2.
What are the key properties of oxan-2-ylmethyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate?
oxan-2-ylmethyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate has a molecular weight of 324.76 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-ylmethyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate is sourced from PubChem (CID 76865635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).