4-[3-(cyclopropyloxymethyl)-4-(2-fluoro-3-methylphenyl)anilino]oxane-4-carboxylic acid

C23H26FNO4 — CID 169291916

IUPAC4-[3-(cyclopropyloxymethyl)-4-(2-fluoro-3-methylphenyl)anilino]oxane-4-carboxylic acid
SMILESCc1cccc(-c2ccc(NC3(C(=O)O)CCOCC3)cc2COC2CC2)c1F
InChIInChI=1S/C23H26FNO4/c1-15-3-2-4-20(21(15)24)19-8-5-17(13-16(19)14-29-18-6-7-18)25-23(22(26)27)9-11-28-12-10-23/h2-5,8,13,18,25H,6-7,9-12,14H2,1H3,(H,26,27)
InChIKeyWZWUXBQPGQKASQ-UHFFFAOYSA-N
MW399.46 g/mol
LogP4.53
Rot. Bonds7

About 4-[3-(cyclopropyloxymethyl)-4-(2-fluoro-3-methylphenyl)anilino]oxane-4-carboxylic acid

4-[3-(cyclopropyloxymethyl)-4-(2-fluoro-3-methylphenyl)anilino]oxane-4-carboxylic acid (PubChem CID 169291916) has the molecular formula C23H26FNO4 and a molecular weight of 399.46 g/mol. Its IUPAC name is 4-[3-(cyclopropyloxymethyl)-4-(2-fluoro-3-methylphenyl)anilino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[3-(cyclopropyloxymethyl)-4-(2-fluoro-3-methylphenyl)anilino]oxane-4-carboxylic acid
PubChem CID169291916
Molecular FormulaC23H26FNO4
Molecular Weight399.46 g/mol
Exact Mass399.18
IUPAC Name4-[3-(cyclopropyloxymethyl)-4-(2-fluoro-3-methylphenyl)anilino]oxane-4-carboxylic acid
SMILESCc1cccc(-c2ccc(NC3(C(=O)O)CCOCC3)cc2COC2CC2)c1F
InChIInChI=1S/C23H26FNO4/c1-15-3-2-4-20(21(15)24)19-8-5-17(13-16(19)14-29-18-6-7-18)25-23(22(26)27)9-11-28-12-10-23/h2-5,8,13,18,25H,6-7,9-12,14H2,1H3,(H,26,27)
InChIKeyWZWUXBQPGQKASQ-UHFFFAOYSA-N
XLogP4.53
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclopropyloxymethyl)-4-(2-fluoro-3-methylphenyl)anilino]oxane-4-carboxylic acid?
The IUPAC name of 4-[3-(cyclopropyloxymethyl)-4-(2-fluoro-3-methylphenyl)anilino]oxane-4-carboxylic acid (CID 169291916) is 4-[3-(cyclopropyloxymethyl)-4-(2-fluoro-3-methylphenyl)anilino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[3-(cyclopropyloxymethyl)-4-(2-fluoro-3-methylphenyl)anilino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[3-(cyclopropyloxymethyl)-4-(2-fluoro-3-methylphenyl)anilino]oxane-4-carboxylic acid is Cc1cccc(-c2ccc(NC3(C(=O)O)CCOCC3)cc2COC2CC2)c1F.
What is the InChIKey of 4-[3-(cyclopropyloxymethyl)-4-(2-fluoro-3-methylphenyl)anilino]oxane-4-carboxylic acid?
The InChIKey is WZWUXBQPGQKASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FNO4/c1-15-3-2-4-20(21(15)24)19-8-5-17(13-16(19)14-29-18-6-7-18)25-23(22(26)27)9-11-28-12-10-23/h2-5,8,13,18,25H,6-7,9-12,14H2,1H3,(H,26,27).
What are the key properties of 4-[3-(cyclopropyloxymethyl)-4-(2-fluoro-3-methylphenyl)anilino]oxane-4-carboxylic acid?
4-[3-(cyclopropyloxymethyl)-4-(2-fluoro-3-methylphenyl)anilino]oxane-4-carboxylic acid has a molecular weight of 399.46 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclopropyloxymethyl)-4-(2-fluoro-3-methylphenyl)anilino]oxane-4-carboxylic acid is sourced from PubChem (CID 169291916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).