2-[4-[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]phenoxy]propanoic acid

C21H19ClO6 — CID 16564074

IUPAC2-[4-[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]phenoxy]propanoic acid
SMILESCC(Oc1ccc(C(=O)/C=C/c2cc(Cl)c3c(c2)OCCCO3)cc1)C(=O)O
InChIInChI=1S/C21H19ClO6/c1-13(21(24)25)28-16-6-4-15(5-7-16)18(23)8-3-14-11-17(22)20-19(12-14)26-9-2-10-27-20/h3-8,11-13H,2,9-10H2,1H3,(H,24,25)/b8-3+
InChIKeyYOKJHMVEKRWYGV-FPYGCLRLSA-N
MW402.83 g/mol
LogP4.25
Rot. Bonds6

About 2-[4-[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]phenoxy]propanoic acid

2-[4-[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]phenoxy]propanoic acid (PubChem CID 16564074) has the molecular formula C21H19ClO6 and a molecular weight of 402.83 g/mol. Its IUPAC name is 2-[4-[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]phenoxy]propanoic acid
PubChem CID16564074
Molecular FormulaC21H19ClO6
Molecular Weight402.83 g/mol
Exact Mass402.09
IUPAC Name2-[4-[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]phenoxy]propanoic acid
SMILESCC(Oc1ccc(C(=O)/C=C/c2cc(Cl)c3c(c2)OCCCO3)cc1)C(=O)O
InChIInChI=1S/C21H19ClO6/c1-13(21(24)25)28-16-6-4-15(5-7-16)18(23)8-3-14-11-17(22)20-19(12-14)26-9-2-10-27-20/h3-8,11-13H,2,9-10H2,1H3,(H,24,25)/b8-3+
InChIKeyYOKJHMVEKRWYGV-FPYGCLRLSA-N
XLogP4.25
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.83
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]phenoxy]acetonitrile
CID 78794031
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 31473603
phenyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate
CID 9192009
(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
(4-methoxyphenyl)methyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate
CID 16579003
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 8856897
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
(E)-3-[4-(difluoromethoxy)phenyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-en-1-one
CID 8831884
[(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
1-[4-(difluoromethoxy)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 3947201
(2R)-2-[4-[(Z)-3-(4-ethylphenyl)prop-2-enoyl]phenoxy]propanoic acid
CID 92932031

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]phenoxy]propanoic acid?
The IUPAC name of 2-[4-[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]phenoxy]propanoic acid (CID 16564074) is 2-[4-[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[4-[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]phenoxy]propanoic acid is CC(Oc1ccc(C(=O)/C=C/c2cc(Cl)c3c(c2)OCCCO3)cc1)C(=O)O.
What is the InChIKey of 2-[4-[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]phenoxy]propanoic acid?
The InChIKey is YOKJHMVEKRWYGV-FPYGCLRLSA-N. The full InChI is InChI=1S/C21H19ClO6/c1-13(21(24)25)28-16-6-4-15(5-7-16)18(23)8-3-14-11-17(22)20-19(12-14)26-9-2-10-27-20/h3-8,11-13H,2,9-10H2,1H3,(H,24,25)/b8-3+.
What are the key properties of 2-[4-[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]phenoxy]propanoic acid?
2-[4-[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]phenoxy]propanoic acid has a molecular weight of 402.83 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]phenoxy]propanoic acid is sourced from PubChem (CID 16564074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).