methyl 2-[8-(trifluoromethyl)benzo[b][1,4]benzodioxepin-6-ylidene]acetate

C17H11F3O4 — CID 152762202

IUPACmethyl 2-[8-(trifluoromethyl)benzo[b][1,4]benzodioxepin-6-ylidene]acetate
SMILESCOC(=O)C=C1Oc2ccccc2Oc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C17H11F3O4/c1-22-16(21)9-15-11-8-10(17(18,19)20)6-7-12(11)23-13-4-2-3-5-14(13)24-15/h2-9H,1H3
InChIKeyJFSFNTCBFUMYQS-UHFFFAOYSA-N
MW336.27 g/mol
LogP4.40
Rot. Bonds1

About methyl 2-[8-(trifluoromethyl)benzo[b][1,4]benzodioxepin-6-ylidene]acetate

methyl 2-[8-(trifluoromethyl)benzo[b][1,4]benzodioxepin-6-ylidene]acetate (PubChem CID 152762202) has the molecular formula C17H11F3O4 and a molecular weight of 336.27 g/mol. Its IUPAC name is methyl 2-[8-(trifluoromethyl)benzo[b][1,4]benzodioxepin-6-ylidene]acetate.

Molecular Properties

Compound Namemethyl 2-[8-(trifluoromethyl)benzo[b][1,4]benzodioxepin-6-ylidene]acetate
PubChem CID152762202
Molecular FormulaC17H11F3O4
Molecular Weight336.27 g/mol
Exact Mass336.06
IUPAC Namemethyl 2-[8-(trifluoromethyl)benzo[b][1,4]benzodioxepin-6-ylidene]acetate
SMILESCOC(=O)C=C1Oc2ccccc2Oc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C17H11F3O4/c1-22-16(21)9-15-11-8-10(17(18,19)20)6-7-12(11)23-13-4-2-3-5-14(13)24-15/h2-9H,1H3
InChIKeyJFSFNTCBFUMYQS-UHFFFAOYSA-N
XLogP4.40
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-(4-(3-(2-propyl-4-(trifluoromethyl)phenoxy)propoxy)phenoxy)acetate
CID 44415715
methyl 2-[4-[(1E,6E)-7-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-3,5-dioxohepta-1,6-dienyl]-2-(trifluoromethyl)phenoxy]acetate
CID 164614778
(2E)-3-{4-methoxy-3-[(2-methylphenoxy)methyl]phenyl}prop-2-enoic acid
CID 843234
[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 155559882
4-(3,4-Dimethoxyphenyl)chromen-2-one
CID 10516996
[2-[3-(3,4-Dimethoxyphenyl)prop-1-en-2-yl]phenyl] acetate
CID 46231232
6-Methyl-4-phenylmethoxychromen-2-one
CID 70688855
[(E)-3-[4-acetyloxy-3-[(Z)-1-(4-acetyloxy-3-methoxyphenyl)prop-1-en-2-yl]-5-methoxyphenyl]prop-2-enyl] acetate
CID 101932975
3-[4-Acetyloxy-3-[1-(4-acetyloxy-3-methoxyphenyl)prop-1-en-2-yl]-5-methoxyphenyl]prop-2-enyl acetate
CID 162946721
4-Methoxy-6-methyl-2H-chromen-2-one
CID 72943024
(2-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 5928358
3-Trifluoromethylcinnamic acid, 2-methylphenyl ester
CID 5353081

Frequently Asked Questions

What is the IUPAC name of methyl 2-[8-(trifluoromethyl)benzo[b][1,4]benzodioxepin-6-ylidene]acetate?
The IUPAC name of methyl 2-[8-(trifluoromethyl)benzo[b][1,4]benzodioxepin-6-ylidene]acetate (CID 152762202) is methyl 2-[8-(trifluoromethyl)benzo[b][1,4]benzodioxepin-6-ylidene]acetate.
What is the SMILES notation for methyl 2-[8-(trifluoromethyl)benzo[b][1,4]benzodioxepin-6-ylidene]acetate?
The canonical SMILES for methyl 2-[8-(trifluoromethyl)benzo[b][1,4]benzodioxepin-6-ylidene]acetate is COC(=O)C=C1Oc2ccccc2Oc2ccc(C(F)(F)F)cc21.
What is the InChIKey of methyl 2-[8-(trifluoromethyl)benzo[b][1,4]benzodioxepin-6-ylidene]acetate?
The InChIKey is JFSFNTCBFUMYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3O4/c1-22-16(21)9-15-11-8-10(17(18,19)20)6-7-12(11)23-13-4-2-3-5-14(13)24-15/h2-9H,1H3.
What are the key properties of methyl 2-[8-(trifluoromethyl)benzo[b][1,4]benzodioxepin-6-ylidene]acetate?
methyl 2-[8-(trifluoromethyl)benzo[b][1,4]benzodioxepin-6-ylidene]acetate has a molecular weight of 336.27 g/mol, XLogP of 4.40, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[8-(trifluoromethyl)benzo[b][1,4]benzodioxepin-6-ylidene]acetate is sourced from PubChem (CID 152762202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).