2-[2,2-difluoro-4-(4-methoxy-3-prop-2-ynoxyphenyl)but-3-enyl]benzoic acid

C21H18F2O4 — CID 75304278

IUPAC2-[2,2-difluoro-4-(4-methoxy-3-prop-2-ynoxyphenyl)but-3-enyl]benzoic acid
SMILESC#CCOc1cc(C=CC(F)(F)Cc2ccccc2C(=O)O)ccc1OC
InChIInChI=1S/C21H18F2O4/c1-3-12-27-19-13-15(8-9-18(19)26-2)10-11-21(22,23)14-16-6-4-5-7-17(16)20(24)25/h1,4-11,13H,12,14H2,2H3,(H,24,25)
InChIKeyHDCRVIUYBHNVSJ-UHFFFAOYSA-N
MW372.37 g/mol
LogP4.30
Rot. Bonds8

About 2-[2,2-difluoro-4-(4-methoxy-3-prop-2-ynoxyphenyl)but-3-enyl]benzoic acid

2-[2,2-difluoro-4-(4-methoxy-3-prop-2-ynoxyphenyl)but-3-enyl]benzoic acid (PubChem CID 75304278) has the molecular formula C21H18F2O4 and a molecular weight of 372.37 g/mol. Its IUPAC name is 2-[2,2-difluoro-4-(4-methoxy-3-prop-2-ynoxyphenyl)but-3-enyl]benzoic acid.

Molecular Properties

Compound Name2-[2,2-difluoro-4-(4-methoxy-3-prop-2-ynoxyphenyl)but-3-enyl]benzoic acid
PubChem CID75304278
Molecular FormulaC21H18F2O4
Molecular Weight372.37 g/mol
Exact Mass372.12
IUPAC Name2-[2,2-difluoro-4-(4-methoxy-3-prop-2-ynoxyphenyl)but-3-enyl]benzoic acid
SMILESC#CCOc1cc(C=CC(F)(F)Cc2ccccc2C(=O)O)ccc1OC
InChIInChI=1S/C21H18F2O4/c1-3-12-27-19-13-15(8-9-18(19)26-2)10-11-21(22,23)14-16-6-4-5-7-17(16)20(24)25/h1,4-11,13H,12,14H2,2H3,(H,24,25)
InChIKeyHDCRVIUYBHNVSJ-UHFFFAOYSA-N
XLogP4.30
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2,2-difluoro-4-(4-methoxy-3-methylphenyl)but-3-enyl]benzoic acid
CID 91553986
2-[[1,1-difluoro-3-(4-methoxy-3-prop-2-ynoxyphenyl)prop-2-enyl]amino]benzoic acid
CID 91454133
(1E,6E)-5-hydroxy-1,7-bis(3-methoxy-4-prop-2-ynoxyphenyl)hepta-1,4,6-trien-3-one
CID 173379897
[(4-methoxy-3-prop-2-ynoxyphenyl)methylideneamino]urea
CID 168533701
2-[2-(3,4-dimethoxyphenyl)ethenyl]benzoic acid
CID 54188462
(E)-3-(3-methoxy-4-prop-2-ynoxyphenyl)-N-(2-methylphenyl)prop-2-enamide
CID 135290044
3-prop-2-ynoxy-4-(trifluoromethoxy)benzoic acid
CID 170682084
3-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-phenylprop-2-en-1-one
CID 2930717
N-[(Z)-(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]benzamide
CID 7037969
4-[(2Z)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 7369465
1-[3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid
CID 135290459
(E)-1-(2,4-dimethoxyphenyl)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one
CID 46216664

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-difluoro-4-(4-methoxy-3-prop-2-ynoxyphenyl)but-3-enyl]benzoic acid?
The IUPAC name of 2-[2,2-difluoro-4-(4-methoxy-3-prop-2-ynoxyphenyl)but-3-enyl]benzoic acid (CID 75304278) is 2-[2,2-difluoro-4-(4-methoxy-3-prop-2-ynoxyphenyl)but-3-enyl]benzoic acid.
What is the SMILES notation for 2-[2,2-difluoro-4-(4-methoxy-3-prop-2-ynoxyphenyl)but-3-enyl]benzoic acid?
The canonical SMILES for 2-[2,2-difluoro-4-(4-methoxy-3-prop-2-ynoxyphenyl)but-3-enyl]benzoic acid is C#CCOc1cc(C=CC(F)(F)Cc2ccccc2C(=O)O)ccc1OC.
What is the InChIKey of 2-[2,2-difluoro-4-(4-methoxy-3-prop-2-ynoxyphenyl)but-3-enyl]benzoic acid?
The InChIKey is HDCRVIUYBHNVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2O4/c1-3-12-27-19-13-15(8-9-18(19)26-2)10-11-21(22,23)14-16-6-4-5-7-17(16)20(24)25/h1,4-11,13H,12,14H2,2H3,(H,24,25).
What are the key properties of 2-[2,2-difluoro-4-(4-methoxy-3-prop-2-ynoxyphenyl)but-3-enyl]benzoic acid?
2-[2,2-difluoro-4-(4-methoxy-3-prop-2-ynoxyphenyl)but-3-enyl]benzoic acid has a molecular weight of 372.37 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-difluoro-4-(4-methoxy-3-prop-2-ynoxyphenyl)but-3-enyl]benzoic acid is sourced from PubChem (CID 75304278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).