1-[3-(cyclopropyloxymethyl)-4-(2-fluoro-3,5-dimethoxy-4-methylphenyl)anilino]-3,3-difluorocyclobutane-1-carboxylic acid

C24H26F3NO5 — CID 170282883

IUPAC1-[3-(cyclopropyloxymethyl)-4-(2-fluoro-3,5-dimethoxy-4-methylphenyl)anilino]-3,3-difluorocyclobutane-1-carboxylic acid
SMILESCOc1cc(-c2ccc(NC3(C(=O)O)CC(F)(F)C3)cc2COC2CC2)c(F)c(OC)c1C
InChIInChI=1S/C24H26F3NO5/c1-13-19(31-2)9-18(20(25)21(13)32-3)17-7-4-15(8-14(17)10-33-16-5-6-16)28-23(22(29)30)11-24(26,27)12-23/h4,7-9,16,28H,5-6,10-12H2,1-3H3,(H,29,30)
InChIKeyMKCAMIFKGFHLDO-UHFFFAOYSA-N
MW465.47 g/mol
LogP5.16
Rot. Bonds9

About 1-[3-(cyclopropyloxymethyl)-4-(2-fluoro-3,5-dimethoxy-4-methylphenyl)anilino]-3,3-difluorocyclobutane-1-carboxylic acid

1-[3-(cyclopropyloxymethyl)-4-(2-fluoro-3,5-dimethoxy-4-methylphenyl)anilino]-3,3-difluorocyclobutane-1-carboxylic acid (PubChem CID 170282883) has the molecular formula C24H26F3NO5 and a molecular weight of 465.47 g/mol. Its IUPAC name is 1-[3-(cyclopropyloxymethyl)-4-(2-fluoro-3,5-dimethoxy-4-methylphenyl)anilino]-3,3-difluorocyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-(cyclopropyloxymethyl)-4-(2-fluoro-3,5-dimethoxy-4-methylphenyl)anilino]-3,3-difluorocyclobutane-1-carboxylic acid
PubChem CID170282883
Molecular FormulaC24H26F3NO5
Molecular Weight465.47 g/mol
Exact Mass465.18
IUPAC Name1-[3-(cyclopropyloxymethyl)-4-(2-fluoro-3,5-dimethoxy-4-methylphenyl)anilino]-3,3-difluorocyclobutane-1-carboxylic acid
SMILESCOc1cc(-c2ccc(NC3(C(=O)O)CC(F)(F)C3)cc2COC2CC2)c(F)c(OC)c1C
InChIInChI=1S/C24H26F3NO5/c1-13-19(31-2)9-18(20(25)21(13)32-3)17-7-4-15(8-14(17)10-33-16-5-6-16)28-23(22(29)30)11-24(26,27)12-23/h4,7-9,16,28H,5-6,10-12H2,1-3H3,(H,29,30)
InChIKeyMKCAMIFKGFHLDO-UHFFFAOYSA-N
XLogP5.16
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.47
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropyloxymethyl)-4-(2-fluoro-3,5-dimethoxy-4-methylphenyl)anilino]-3,3-difluorocyclobutane-1-carboxylic acid?
The IUPAC name of 1-[3-(cyclopropyloxymethyl)-4-(2-fluoro-3,5-dimethoxy-4-methylphenyl)anilino]-3,3-difluorocyclobutane-1-carboxylic acid (CID 170282883) is 1-[3-(cyclopropyloxymethyl)-4-(2-fluoro-3,5-dimethoxy-4-methylphenyl)anilino]-3,3-difluorocyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[3-(cyclopropyloxymethyl)-4-(2-fluoro-3,5-dimethoxy-4-methylphenyl)anilino]-3,3-difluorocyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[3-(cyclopropyloxymethyl)-4-(2-fluoro-3,5-dimethoxy-4-methylphenyl)anilino]-3,3-difluorocyclobutane-1-carboxylic acid is COc1cc(-c2ccc(NC3(C(=O)O)CC(F)(F)C3)cc2COC2CC2)c(F)c(OC)c1C.
What is the InChIKey of 1-[3-(cyclopropyloxymethyl)-4-(2-fluoro-3,5-dimethoxy-4-methylphenyl)anilino]-3,3-difluorocyclobutane-1-carboxylic acid?
The InChIKey is MKCAMIFKGFHLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3NO5/c1-13-19(31-2)9-18(20(25)21(13)32-3)17-7-4-15(8-14(17)10-33-16-5-6-16)28-23(22(29)30)11-24(26,27)12-23/h4,7-9,16,28H,5-6,10-12H2,1-3H3,(H,29,30).
What are the key properties of 1-[3-(cyclopropyloxymethyl)-4-(2-fluoro-3,5-dimethoxy-4-methylphenyl)anilino]-3,3-difluorocyclobutane-1-carboxylic acid?
1-[3-(cyclopropyloxymethyl)-4-(2-fluoro-3,5-dimethoxy-4-methylphenyl)anilino]-3,3-difluorocyclobutane-1-carboxylic acid has a molecular weight of 465.47 g/mol, XLogP of 5.16, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropyloxymethyl)-4-(2-fluoro-3,5-dimethoxy-4-methylphenyl)anilino]-3,3-difluorocyclobutane-1-carboxylic acid is sourced from PubChem (CID 170282883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).