3-[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one

C18H15ClO6 — CID 135771195

IUPAC3-[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C(=O)/C=C/c2cc(Cl)c3c(c2)OCCCO3)c(=O)o1
InChIInChI=1S/C18H15ClO6/c1-10-7-14(21)16(18(22)25-10)13(20)4-3-11-8-12(19)17-15(9-11)23-5-2-6-24-17/h3-4,7-9,21H,2,5-6H2,1H3/b4-3+
InChIKeyPMCIOVMZVZVOGY-ONEGZZNKSA-N
MW362.77 g/mol
LogP3.36
Rot. Bonds3

About 3-[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one

3-[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one (PubChem CID 135771195) has the molecular formula C18H15ClO6 and a molecular weight of 362.77 g/mol. Its IUPAC name is 3-[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
PubChem CID135771195
Molecular FormulaC18H15ClO6
Molecular Weight362.77 g/mol
Exact Mass362.06
IUPAC Name3-[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C(=O)/C=C/c2cc(Cl)c3c(c2)OCCCO3)c(=O)o1
InChIInChI=1S/C18H15ClO6/c1-10-7-14(21)16(18(22)25-10)13(20)4-3-11-8-12(19)17-15(9-11)23-5-2-6-24-17/h3-4,7-9,21H,2,5-6H2,1H3/b4-3+
InChIKeyPMCIOVMZVZVOGY-ONEGZZNKSA-N
XLogP3.36
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.77
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135405989
4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enoyl]-6-methylpyran-2-one
CID 135789481
4-hydroxy-6-methyl-3-[3-(4-methylsulfonylphenyl)prop-2-enoyl]pyran-2-one
CID 136647119
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(2-hydroxy-4-methylphenyl)prop-2-enamide
CID 9370345
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 9027434
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoic acid
CID 6235455
3-[3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135500466
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
phenyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate
CID 9192009
N-(2-hydroxyethyl)-4-[(E)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]benzamide
CID 135556065
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-methylpiperazin-1-yl)prop-2-enamide
CID 9205811

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one (CID 135771195) is 3-[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one is Cc1cc(O)c(C(=O)/C=C/c2cc(Cl)c3c(c2)OCCCO3)c(=O)o1.
What is the InChIKey of 3-[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
The InChIKey is PMCIOVMZVZVOGY-ONEGZZNKSA-N. The full InChI is InChI=1S/C18H15ClO6/c1-10-7-14(21)16(18(22)25-10)13(20)4-3-11-8-12(19)17-15(9-11)23-5-2-6-24-17/h3-4,7-9,21H,2,5-6H2,1H3/b4-3+.
What are the key properties of 3-[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
3-[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one has a molecular weight of 362.77 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 135771195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).