phenyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate

C18H15ClO4 — CID 9192009

IUPACphenyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate
SMILESO=C(/C=C/c1cc(Cl)c2c(c1)OCCCO2)Oc1ccccc1
InChIInChI=1S/C18H15ClO4/c19-15-11-13(12-16-18(15)22-10-4-9-21-16)7-8-17(20)23-14-5-2-1-3-6-14/h1-3,5-8,11-12H,4,9-10H2/b8-7+
InChIKeyDFERNRZKLCVQHT-BQYQJAHWSA-N
MW330.77 g/mol
LogP4.12
Rot. Bonds3

About phenyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate

phenyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate (PubChem CID 9192009) has the molecular formula C18H15ClO4 and a molecular weight of 330.77 g/mol. Its IUPAC name is phenyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate.

Molecular Properties

Compound Namephenyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate
PubChem CID9192009
Molecular FormulaC18H15ClO4
Molecular Weight330.77 g/mol
Exact Mass330.07
IUPAC Namephenyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate
SMILESO=C(/C=C/c1cc(Cl)c2c(c1)OCCCO2)Oc1ccccc1
InChIInChI=1S/C18H15ClO4/c19-15-11-13(12-16-18(15)22-10-4-9-21-16)7-8-17(20)23-14-5-2-1-3-6-14/h1-3,5-8,11-12H,4,9-10H2/b8-7+
InChIKeyDFERNRZKLCVQHT-BQYQJAHWSA-N
XLogP4.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoic acid
CID 6235455
(E)-N-butyl-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-phenylprop-2-enamide
CID 9171719
(4-methoxyphenyl)methyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate
CID 16579003
[2-(carbamoylamino)-2-oxoethyl] (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate
CID 27777186
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate
CID 16589390
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8835462
2-[4-[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]phenoxy]propanoic acid
CID 16564074
1-(azepan-1-yl)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-en-1-one
CID 68518370
N-[2-[[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]amino]ethyl]-3-methoxybenzamide
CID 75532223
N-[2-[[(Z)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]amino]ethyl]-3-methoxybenzamide
CID 97357503
[2-oxo-2-(3-sulfamoylanilino)ethyl] (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate
CID 27777183
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[2-(difluoromethoxy)phenyl]methyl]prop-2-enamide
CID 24614431

Frequently Asked Questions

What is the IUPAC name of phenyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate?
The IUPAC name of phenyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate (CID 9192009) is phenyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate.
What is the SMILES notation for phenyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate?
The canonical SMILES for phenyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate is O=C(/C=C/c1cc(Cl)c2c(c1)OCCCO2)Oc1ccccc1.
What is the InChIKey of phenyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate?
The InChIKey is DFERNRZKLCVQHT-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H15ClO4/c19-15-11-13(12-16-18(15)22-10-4-9-21-16)7-8-17(20)23-14-5-2-1-3-6-14/h1-3,5-8,11-12H,4,9-10H2/b8-7+.
What are the key properties of phenyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate?
phenyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate has a molecular weight of 330.77 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate is sourced from PubChem (CID 9192009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).