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

C25H30FNO5 — CID 169291972

IUPAC4-[3-(cyclopropyloxymethyl)-4-(3-ethoxy-2-fluoro-4-methylphenyl)anilino]oxane-4-carboxylic acid
SMILESCCOc1c(C)ccc(-c2ccc(NC3(C(=O)O)CCOCC3)cc2COC2CC2)c1F
InChIInChI=1S/C25H30FNO5/c1-3-31-23-16(2)4-8-21(22(23)26)20-9-5-18(14-17(20)15-32-19-6-7-19)27-25(24(28)29)10-12-30-13-11-25/h4-5,8-9,14,19,27H,3,6-7,10-13,15H2,1-2H3,(H,28,29)
InChIKeyQGWJNLVUYCCVPW-UHFFFAOYSA-N
MW443.52 g/mol
LogP4.92
Rot. Bonds9

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

4-[3-(cyclopropyloxymethyl)-4-(3-ethoxy-2-fluoro-4-methylphenyl)anilino]oxane-4-carboxylic acid (PubChem CID 169291972) has the molecular formula C25H30FNO5 and a molecular weight of 443.52 g/mol. Its IUPAC name is 4-[3-(cyclopropyloxymethyl)-4-(3-ethoxy-2-fluoro-4-methylphenyl)anilino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[3-(cyclopropyloxymethyl)-4-(3-ethoxy-2-fluoro-4-methylphenyl)anilino]oxane-4-carboxylic acid
PubChem CID169291972
Molecular FormulaC25H30FNO5
Molecular Weight443.52 g/mol
Exact Mass443.21
IUPAC Name4-[3-(cyclopropyloxymethyl)-4-(3-ethoxy-2-fluoro-4-methylphenyl)anilino]oxane-4-carboxylic acid
SMILESCCOc1c(C)ccc(-c2ccc(NC3(C(=O)O)CCOCC3)cc2COC2CC2)c1F
InChIInChI=1S/C25H30FNO5/c1-3-31-23-16(2)4-8-21(22(23)26)20-9-5-18(14-17(20)15-32-19-6-7-19)27-25(24(28)29)10-12-30-13-11-25/h4-5,8-9,14,19,27H,3,6-7,10-13,15H2,1-2H3,(H,28,29)
InChIKeyQGWJNLVUYCCVPW-UHFFFAOYSA-N
XLogP4.92
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclopropyloxymethyl)-4-(3-ethoxy-2-fluoro-4-methylphenyl)anilino]oxane-4-carboxylic acid?
The IUPAC name of 4-[3-(cyclopropyloxymethyl)-4-(3-ethoxy-2-fluoro-4-methylphenyl)anilino]oxane-4-carboxylic acid (CID 169291972) is 4-[3-(cyclopropyloxymethyl)-4-(3-ethoxy-2-fluoro-4-methylphenyl)anilino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[3-(cyclopropyloxymethyl)-4-(3-ethoxy-2-fluoro-4-methylphenyl)anilino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[3-(cyclopropyloxymethyl)-4-(3-ethoxy-2-fluoro-4-methylphenyl)anilino]oxane-4-carboxylic acid is CCOc1c(C)ccc(-c2ccc(NC3(C(=O)O)CCOCC3)cc2COC2CC2)c1F.
What is the InChIKey of 4-[3-(cyclopropyloxymethyl)-4-(3-ethoxy-2-fluoro-4-methylphenyl)anilino]oxane-4-carboxylic acid?
The InChIKey is QGWJNLVUYCCVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FNO5/c1-3-31-23-16(2)4-8-21(22(23)26)20-9-5-18(14-17(20)15-32-19-6-7-19)27-25(24(28)29)10-12-30-13-11-25/h4-5,8-9,14,19,27H,3,6-7,10-13,15H2,1-2H3,(H,28,29).
What are the key properties of 4-[3-(cyclopropyloxymethyl)-4-(3-ethoxy-2-fluoro-4-methylphenyl)anilino]oxane-4-carboxylic acid?
4-[3-(cyclopropyloxymethyl)-4-(3-ethoxy-2-fluoro-4-methylphenyl)anilino]oxane-4-carboxylic acid has a molecular weight of 443.52 g/mol, XLogP of 4.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclopropyloxymethyl)-4-(3-ethoxy-2-fluoro-4-methylphenyl)anilino]oxane-4-carboxylic acid is sourced from PubChem (CID 169291972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).