(Z)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-fluorophenyl)prop-2-enoic acid

C17H13FO4 — CID 83951037

IUPAC(Z)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-fluorophenyl)prop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccccc1F)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H13FO4/c18-14-4-2-1-3-12(14)9-13(17(19)20)11-5-6-15-16(10-11)22-8-7-21-15/h1-6,9-10H,7-8H2,(H,19,20)/b13-9-
InChIKeyXNVVXTGDJOTJQM-LCYFTJDESA-N
MW300.28 g/mol
LogP3.22
Rot. Bonds3

About (Z)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-fluorophenyl)prop-2-enoic acid

(Z)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-fluorophenyl)prop-2-enoic acid (PubChem CID 83951037) has the molecular formula C17H13FO4 and a molecular weight of 300.28 g/mol. Its IUPAC name is (Z)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-fluorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-fluorophenyl)prop-2-enoic acid
PubChem CID83951037
Molecular FormulaC17H13FO4
Molecular Weight300.28 g/mol
Exact Mass300.08
IUPAC Name(Z)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-fluorophenyl)prop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccccc1F)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H13FO4/c18-14-4-2-1-3-12(14)9-13(17(19)20)11-5-6-15-16(10-11)22-8-7-21-15/h1-6,9-10H,7-8H2,(H,19,20)/b13-9-
InChIKeyXNVVXTGDJOTJQM-LCYFTJDESA-N
XLogP3.22
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 5028469
2,3-dihydro-1,4-benzodioxin-6-yl-(2-fluorophenyl)methanone
CID 766923
(Z)-2-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)prop-2-enoic acid
CID 83952460
(Z)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methoxyphenyl)prop-2-enoic acid
CID 83950930
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-1-phenylprop-2-en-1-one
CID 6947542
(Z)-2-(1,3-benzodioxol-5-yl)-3-(2,6-dichlorophenyl)prop-2-enoic acid
CID 83955485
[2-(2-fluorophenyl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7417661
(Z)-2-(1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)prop-2-enoic acid
CID 83950751
(Z)-2-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)prop-2-enoic acid
CID 83955984
[24-(2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaene-11-carbonyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-(2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaen-11-yl)methanone
CID 3265829
(Z)-3-(2-aminophenyl)-2-(4-fluorophenyl)prop-2-enoic acid
CID 5376034
2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 659279

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-fluorophenyl)prop-2-enoic acid?
The IUPAC name of (Z)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-fluorophenyl)prop-2-enoic acid (CID 83951037) is (Z)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-fluorophenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-fluorophenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-fluorophenyl)prop-2-enoic acid is O=C(O)/C(=C\c1ccccc1F)c1ccc2c(c1)OCCO2.
What is the InChIKey of (Z)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-fluorophenyl)prop-2-enoic acid?
The InChIKey is XNVVXTGDJOTJQM-LCYFTJDESA-N. The full InChI is InChI=1S/C17H13FO4/c18-14-4-2-1-3-12(14)9-13(17(19)20)11-5-6-15-16(10-11)22-8-7-21-15/h1-6,9-10H,7-8H2,(H,19,20)/b13-9-.
What are the key properties of (Z)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-fluorophenyl)prop-2-enoic acid?
(Z)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-fluorophenyl)prop-2-enoic acid has a molecular weight of 300.28 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-fluorophenyl)prop-2-enoic acid is sourced from PubChem (CID 83951037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).