(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (E)-3-thiophen-2-ylprop-2-enoate

C17H15ClO4S — CID 8643140

IUPAC(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (E)-3-thiophen-2-ylprop-2-enoate
SMILESO=C(/C=C/c1cccs1)OCc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C17H15ClO4S/c18-14-9-12(10-15-17(14)21-7-2-6-20-15)11-22-16(19)5-4-13-3-1-8-23-13/h1,3-5,8-10H,2,6-7,11H2/b5-4+
InChIKeyPLJZJPCFSMPMEE-SNAWJCMRSA-N
MW350.82 g/mol
LogP4.32
Rot. Bonds4

About (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (E)-3-thiophen-2-ylprop-2-enoate

(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (E)-3-thiophen-2-ylprop-2-enoate (PubChem CID 8643140) has the molecular formula C17H15ClO4S and a molecular weight of 350.82 g/mol. Its IUPAC name is (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (E)-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (E)-3-thiophen-2-ylprop-2-enoate
PubChem CID8643140
Molecular FormulaC17H15ClO4S
Molecular Weight350.82 g/mol
Exact Mass350.04
IUPAC Name(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (E)-3-thiophen-2-ylprop-2-enoate
SMILESO=C(/C=C/c1cccs1)OCc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C17H15ClO4S/c18-14-9-12(10-15-17(14)21-7-2-6-20-15)11-22-16(19)5-4-13-3-1-8-23-13/h1,3-5,8-10H,2,6-7,11H2/b5-4+
InChIKeyPLJZJPCFSMPMEE-SNAWJCMRSA-N
XLogP4.32
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.82
LogP ≤ 54.32
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

(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 18270047
(4-methoxyphenyl)methyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate
CID 16579003
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 16619941
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 7630611
2-O-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504982
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 8820232
(7-chloro-1,3-benzodioxol-5-yl)methyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 18270597
[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl 3-thiophen-2-ylprop-2-enoate
CID 71962025
methyl 4-[(E)-3-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]-3-oxoprop-1-enyl]benzoate
CID 8857479
phenyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate
CID 9192009
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2H-chromene-3-carboxylate
CID 8748501
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-methylsulfonylbenzoate
CID 18199254

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (E)-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (E)-3-thiophen-2-ylprop-2-enoate (CID 8643140) is (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (E)-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (E)-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (E)-3-thiophen-2-ylprop-2-enoate is O=C(/C=C/c1cccs1)OCc1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (E)-3-thiophen-2-ylprop-2-enoate?
The InChIKey is PLJZJPCFSMPMEE-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H15ClO4S/c18-14-9-12(10-15-17(14)21-7-2-6-20-15)11-22-16(19)5-4-13-3-1-8-23-13/h1,3-5,8-10H,2,6-7,11H2/b5-4+.
What are the key properties of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (E)-3-thiophen-2-ylprop-2-enoate?
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (E)-3-thiophen-2-ylprop-2-enoate has a molecular weight of 350.82 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (E)-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 8643140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).