2-[[1,1-difluoro-3-(4-methoxy-3-prop-2-ynoxyphenyl)prop-2-enyl]amino]benzoic acid

C20H17F2NO4 — CID 91454133

IUPAC2-[[1,1-difluoro-3-(4-methoxy-3-prop-2-ynoxyphenyl)prop-2-enyl]amino]benzoic acid
SMILESC#CCOc1cc(C=CC(F)(F)Nc2ccccc2C(=O)O)ccc1OC
InChIInChI=1S/C20H17F2NO4/c1-3-12-27-18-13-14(8-9-17(18)26-2)10-11-20(21,22)23-16-7-5-4-6-15(16)19(24)25/h1,4-11,13,23H,12H2,2H3,(H,24,25)
InChIKeyOGAHXHQYRPHUDY-UHFFFAOYSA-N
MW373.36 g/mol
LogP4.12
Rot. Bonds8

About 2-[[1,1-difluoro-3-(4-methoxy-3-prop-2-ynoxyphenyl)prop-2-enyl]amino]benzoic acid

2-[[1,1-difluoro-3-(4-methoxy-3-prop-2-ynoxyphenyl)prop-2-enyl]amino]benzoic acid (PubChem CID 91454133) has the molecular formula C20H17F2NO4 and a molecular weight of 373.36 g/mol. Its IUPAC name is 2-[[1,1-difluoro-3-(4-methoxy-3-prop-2-ynoxyphenyl)prop-2-enyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[1,1-difluoro-3-(4-methoxy-3-prop-2-ynoxyphenyl)prop-2-enyl]amino]benzoic acid
PubChem CID91454133
Molecular FormulaC20H17F2NO4
Molecular Weight373.36 g/mol
Exact Mass373.11
IUPAC Name2-[[1,1-difluoro-3-(4-methoxy-3-prop-2-ynoxyphenyl)prop-2-enyl]amino]benzoic acid
SMILESC#CCOc1cc(C=CC(F)(F)Nc2ccccc2C(=O)O)ccc1OC
InChIInChI=1S/C20H17F2NO4/c1-3-12-27-18-13-14(8-9-17(18)26-2)10-11-20(21,22)23-16-7-5-4-6-15(16)19(24)25/h1,4-11,13,23H,12H2,2H3,(H,24,25)
InChIKeyOGAHXHQYRPHUDY-UHFFFAOYSA-N
XLogP4.12
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2,2-difluoro-4-(4-methoxy-3-prop-2-ynoxyphenyl)but-3-enyl]benzoic acid
CID 75304278
2-[[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 89064883
(E)-3-(3-methoxy-4-prop-2-ynoxyphenyl)-N-(2-methylphenyl)prop-2-enamide
CID 135290044
N-(2-methoxyethyl)-2-[[(E)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]amino]benzamide
CID 135289953
(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-[2,2-difluoro-4-(4-methoxy-3-methylphenyl)but-3-enyl]benzoic acid
CID 91553986
2-[3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoylamino]-N-(oxetan-3-yl)benzamide
CID 146373903
2-[3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoylamino]-N-piperidin-4-ylbenzamide
CID 146373898
2-[2-(3,4-dimethoxyphenyl)ethenyl]benzoic acid
CID 54188462
2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-N-prop-2-ynylbenzamide
CID 74334393
3-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-phenylprop-2-en-1-one
CID 2930717

Frequently Asked Questions

What is the IUPAC name of 2-[[1,1-difluoro-3-(4-methoxy-3-prop-2-ynoxyphenyl)prop-2-enyl]amino]benzoic acid?
The IUPAC name of 2-[[1,1-difluoro-3-(4-methoxy-3-prop-2-ynoxyphenyl)prop-2-enyl]amino]benzoic acid (CID 91454133) is 2-[[1,1-difluoro-3-(4-methoxy-3-prop-2-ynoxyphenyl)prop-2-enyl]amino]benzoic acid.
What is the SMILES notation for 2-[[1,1-difluoro-3-(4-methoxy-3-prop-2-ynoxyphenyl)prop-2-enyl]amino]benzoic acid?
The canonical SMILES for 2-[[1,1-difluoro-3-(4-methoxy-3-prop-2-ynoxyphenyl)prop-2-enyl]amino]benzoic acid is C#CCOc1cc(C=CC(F)(F)Nc2ccccc2C(=O)O)ccc1OC.
What is the InChIKey of 2-[[1,1-difluoro-3-(4-methoxy-3-prop-2-ynoxyphenyl)prop-2-enyl]amino]benzoic acid?
The InChIKey is OGAHXHQYRPHUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2NO4/c1-3-12-27-18-13-14(8-9-17(18)26-2)10-11-20(21,22)23-16-7-5-4-6-15(16)19(24)25/h1,4-11,13,23H,12H2,2H3,(H,24,25).
What are the key properties of 2-[[1,1-difluoro-3-(4-methoxy-3-prop-2-ynoxyphenyl)prop-2-enyl]amino]benzoic acid?
2-[[1,1-difluoro-3-(4-methoxy-3-prop-2-ynoxyphenyl)prop-2-enyl]amino]benzoic acid has a molecular weight of 373.36 g/mol, XLogP of 4.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,1-difluoro-3-(4-methoxy-3-prop-2-ynoxyphenyl)prop-2-enyl]amino]benzoic acid is sourced from PubChem (CID 91454133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).