[3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate

C29H21F3O8 — CID 4670583

IUPAC[3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
SMILESCOc1ccc(-c2c(C(F)(F)F)oc3cc(OC(=O)C=Cc4ccc5c(c4)OCCO5)ccc3c2=O)cc1OC
InChIInChI=1S/C29H21F3O8/c1-35-20-9-5-17(14-23(20)36-2)26-27(34)19-7-6-18(15-22(19)40-28(26)29(30,31)32)39-25(33)10-4-16-3-8-21-24(13-16)38-12-11-37-21/h3-10,13-15H,11-12H2,1-2H3
InChIKeyJBAKOCYXXKREQK-UHFFFAOYSA-N
MW554.47 g/mol
LogP5.89
Rot. Bonds6

About [3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate

[3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate (PubChem CID 4670583) has the molecular formula C29H21F3O8 and a molecular weight of 554.47 g/mol. Its IUPAC name is [3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate.

Molecular Properties

Compound Name[3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
PubChem CID4670583
Molecular FormulaC29H21F3O8
Molecular Weight554.47 g/mol
Exact Mass554.12
IUPAC Name[3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
SMILESCOc1ccc(-c2c(C(F)(F)F)oc3cc(OC(=O)C=Cc4ccc5c(c4)OCCO5)ccc3c2=O)cc1OC
InChIInChI=1S/C29H21F3O8/c1-35-20-9-5-17(14-23(20)36-2)26-27(34)19-7-6-18(15-22(19)40-28(26)29(30,31)32)39-25(33)10-4-16-3-8-21-24(13-16)38-12-11-37-21/h3-10,13-15H,11-12H2,1-2H3
InChIKeyJBAKOCYXXKREQK-UHFFFAOYSA-N
XLogP5.89
TPSA93.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.47
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

[3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(3,4-dichlorophenyl)prop-2-enoate
CID 3701750
[3-(4-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 1,3-benzodioxole-5-carboxylate
CID 2024782
2-[3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxy-N-(4-methoxyphenyl)acetamide
CID 1189580
[3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate
CID 4282780
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 7567176
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate
CID 3426656
[3-(2-chlorophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 4146180
[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl] 3-methoxybenzoate
CID 2044468
(4-methyl-2-oxochromen-7-yl) (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 19172103
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,5-dimethoxyphenyl)prop-2-enamide
CID 17416575
2-amino-3-(3,4-dimethoxyphenyl)-7-methoxychromen-4-one
CID 70689704
[3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloropropanoate
CID 110274725

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
The IUPAC name of [3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate (CID 4670583) is [3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate.
What is the SMILES notation for [3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
The canonical SMILES for [3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate is COc1ccc(-c2c(C(F)(F)F)oc3cc(OC(=O)C=Cc4ccc5c(c4)OCCO5)ccc3c2=O)cc1OC.
What is the InChIKey of [3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
The InChIKey is JBAKOCYXXKREQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3O8/c1-35-20-9-5-17(14-23(20)36-2)26-27(34)19-7-6-18(15-22(19)40-28(26)29(30,31)32)39-25(33)10-4-16-3-8-21-24(13-16)38-12-11-37-21/h3-10,13-15H,11-12H2,1-2H3.
What are the key properties of [3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
[3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate has a molecular weight of 554.47 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate is sourced from PubChem (CID 4670583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).