2-(2,2-dimethylpropanoylamino)-4,6-difluoro-3-methoxy-5-phenylbenzoic acid

C19H19F2NO4 — CID 90257819

IUPAC2-(2,2-dimethylpropanoylamino)-4,6-difluoro-3-methoxy-5-phenylbenzoic acid
SMILESCOc1c(F)c(-c2ccccc2)c(F)c(C(=O)O)c1NC(=O)C(C)(C)C
InChIInChI=1S/C19H19F2NO4/c1-19(2,3)18(25)22-15-12(17(23)24)13(20)11(14(21)16(15)26-4)10-8-6-5-7-9-10/h5-9H,1-4H3,(H,22,25)(H,23,24)
InChIKeyQATTXLZBXJRHDU-UHFFFAOYSA-N
MW363.36 g/mol
LogP4.32
Rot. Bonds4

About 2-(2,2-dimethylpropanoylamino)-4,6-difluoro-3-methoxy-5-phenylbenzoic acid

2-(2,2-dimethylpropanoylamino)-4,6-difluoro-3-methoxy-5-phenylbenzoic acid (PubChem CID 90257819) has the molecular formula C19H19F2NO4 and a molecular weight of 363.36 g/mol. Its IUPAC name is 2-(2,2-dimethylpropanoylamino)-4,6-difluoro-3-methoxy-5-phenylbenzoic acid.

Molecular Properties

Compound Name2-(2,2-dimethylpropanoylamino)-4,6-difluoro-3-methoxy-5-phenylbenzoic acid
PubChem CID90257819
Molecular FormulaC19H19F2NO4
Molecular Weight363.36 g/mol
Exact Mass363.13
IUPAC Name2-(2,2-dimethylpropanoylamino)-4,6-difluoro-3-methoxy-5-phenylbenzoic acid
SMILESCOc1c(F)c(-c2ccccc2)c(F)c(C(=O)O)c1NC(=O)C(C)(C)C
InChIInChI=1S/C19H19F2NO4/c1-19(2,3)18(25)22-15-12(17(23)24)13(20)11(14(21)16(15)26-4)10-8-6-5-7-9-10/h5-9H,1-4H3,(H,22,25)(H,23,24)
InChIKeyQATTXLZBXJRHDU-UHFFFAOYSA-N
XLogP4.32
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropanoylamino)-4,6-difluoro-3-methoxy-5-phenylbenzoic acid?
The IUPAC name of 2-(2,2-dimethylpropanoylamino)-4,6-difluoro-3-methoxy-5-phenylbenzoic acid (CID 90257819) is 2-(2,2-dimethylpropanoylamino)-4,6-difluoro-3-methoxy-5-phenylbenzoic acid.
What is the SMILES notation for 2-(2,2-dimethylpropanoylamino)-4,6-difluoro-3-methoxy-5-phenylbenzoic acid?
The canonical SMILES for 2-(2,2-dimethylpropanoylamino)-4,6-difluoro-3-methoxy-5-phenylbenzoic acid is COc1c(F)c(-c2ccccc2)c(F)c(C(=O)O)c1NC(=O)C(C)(C)C.
What is the InChIKey of 2-(2,2-dimethylpropanoylamino)-4,6-difluoro-3-methoxy-5-phenylbenzoic acid?
The InChIKey is QATTXLZBXJRHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2NO4/c1-19(2,3)18(25)22-15-12(17(23)24)13(20)11(14(21)16(15)26-4)10-8-6-5-7-9-10/h5-9H,1-4H3,(H,22,25)(H,23,24).
What are the key properties of 2-(2,2-dimethylpropanoylamino)-4,6-difluoro-3-methoxy-5-phenylbenzoic acid?
2-(2,2-dimethylpropanoylamino)-4,6-difluoro-3-methoxy-5-phenylbenzoic acid has a molecular weight of 363.36 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropanoylamino)-4,6-difluoro-3-methoxy-5-phenylbenzoic acid is sourced from PubChem (CID 90257819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).