4-[(Z)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-3,3,3-trifluoroprop-1-enyl]benzoic acid

C21H19F3O3 — CID 14776677

IUPAC4-[(Z)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-3,3,3-trifluoroprop-1-enyl]benzoic acid
SMILESCC1(C)CCOc2ccc(/C(=C/c3ccc(C(=O)O)cc3)C(F)(F)F)cc21
InChIInChI=1S/C21H19F3O3/c1-20(2)9-10-27-18-8-7-15(12-17(18)20)16(21(22,23)24)11-13-3-5-14(6-4-13)19(25)26/h3-8,11-12H,9-10H2,1-2H3,(H,25,26)/b16-11-
InChIKeyBSNSCSZFIHGDHF-WJDWOHSUSA-N
MW376.37 g/mol
LogP5.55
Rot. Bonds3

About 4-[(Z)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-3,3,3-trifluoroprop-1-enyl]benzoic acid

4-[(Z)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-3,3,3-trifluoroprop-1-enyl]benzoic acid (PubChem CID 14776677) has the molecular formula C21H19F3O3 and a molecular weight of 376.37 g/mol. Its IUPAC name is 4-[(Z)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-3,3,3-trifluoroprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-3,3,3-trifluoroprop-1-enyl]benzoic acid
PubChem CID14776677
Molecular FormulaC21H19F3O3
Molecular Weight376.37 g/mol
Exact Mass376.13
IUPAC Name4-[(Z)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-3,3,3-trifluoroprop-1-enyl]benzoic acid
SMILESCC1(C)CCOc2ccc(/C(=C/c3ccc(C(=O)O)cc3)C(F)(F)F)cc21
InChIInChI=1S/C21H19F3O3/c1-20(2)9-10-27-18-8-7-15(12-17(18)20)16(21(22,23)24)11-13-3-5-14(6-4-13)19(25)26/h3-8,11-12H,9-10H2,1-2H3,(H,25,26)/b16-11-
InChIKeyBSNSCSZFIHGDHF-WJDWOHSUSA-N
XLogP5.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.37
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-3,3,3-trifluoroprop-1-enyl]benzoic acid?
The IUPAC name of 4-[(Z)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-3,3,3-trifluoroprop-1-enyl]benzoic acid (CID 14776677) is 4-[(Z)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-3,3,3-trifluoroprop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-3,3,3-trifluoroprop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(Z)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-3,3,3-trifluoroprop-1-enyl]benzoic acid is CC1(C)CCOc2ccc(/C(=C/c3ccc(C(=O)O)cc3)C(F)(F)F)cc21.
What is the InChIKey of 4-[(Z)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-3,3,3-trifluoroprop-1-enyl]benzoic acid?
The InChIKey is BSNSCSZFIHGDHF-WJDWOHSUSA-N. The full InChI is InChI=1S/C21H19F3O3/c1-20(2)9-10-27-18-8-7-15(12-17(18)20)16(21(22,23)24)11-13-3-5-14(6-4-13)19(25)26/h3-8,11-12H,9-10H2,1-2H3,(H,25,26)/b16-11-.
What are the key properties of 4-[(Z)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-3,3,3-trifluoroprop-1-enyl]benzoic acid?
4-[(Z)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-3,3,3-trifluoroprop-1-enyl]benzoic acid has a molecular weight of 376.37 g/mol, XLogP of 5.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-3,3,3-trifluoroprop-1-enyl]benzoic acid is sourced from PubChem (CID 14776677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).