2-[4-[[4-(4-cyano-2-methylphenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid

C27H22FNO4 — CID 123186338

IUPAC2-[4-[[4-(4-cyano-2-methylphenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(C#N)ccc1Oc1ccc(F)c2c1CCC2Oc1ccc(C2CC2C(=O)O)cc1
InChIInChI=1S/C27H22FNO4/c1-15-12-16(14-29)2-9-23(15)33-24-11-8-22(28)26-19(24)7-10-25(26)32-18-5-3-17(4-6-18)20-13-21(20)27(30)31/h2-6,8-9,11-12,20-21,25H,7,10,13H2,1H3,(H,30,31)
InChIKeyVKOUDZJUNYDBHP-UHFFFAOYSA-N
MW443.47 g/mol
LogP6.05
Rot. Bonds6

About 2-[4-[[4-(4-cyano-2-methylphenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid

2-[4-[[4-(4-cyano-2-methylphenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 123186338) has the molecular formula C27H22FNO4 and a molecular weight of 443.47 g/mol. Its IUPAC name is 2-[4-[[4-(4-cyano-2-methylphenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[4-(4-cyano-2-methylphenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid
PubChem CID123186338
Molecular FormulaC27H22FNO4
Molecular Weight443.47 g/mol
Exact Mass443.15
IUPAC Name2-[4-[[4-(4-cyano-2-methylphenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(C#N)ccc1Oc1ccc(F)c2c1CCC2Oc1ccc(C2CC2C(=O)O)cc1
InChIInChI=1S/C27H22FNO4/c1-15-12-16(14-29)2-9-23(15)33-24-11-8-22(28)26-19(24)7-10-25(26)32-18-5-3-17(4-6-18)20-13-21(20)27(30)31/h2-6,8-9,11-12,20-21,25H,7,10,13H2,1H3,(H,30,31)
InChIKeyVKOUDZJUNYDBHP-UHFFFAOYSA-N
XLogP6.05
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.47
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(4-cyano-2-methylphenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[4-[[4-(4-cyano-2-methylphenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid (CID 123186338) is 2-[4-[[4-(4-cyano-2-methylphenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[4-[[4-(4-cyano-2-methylphenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[4-[[4-(4-cyano-2-methylphenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid is Cc1cc(C#N)ccc1Oc1ccc(F)c2c1CCC2Oc1ccc(C2CC2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[4-(4-cyano-2-methylphenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is VKOUDZJUNYDBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FNO4/c1-15-12-16(14-29)2-9-23(15)33-24-11-8-22(28)26-19(24)7-10-25(26)32-18-5-3-17(4-6-18)20-13-21(20)27(30)31/h2-6,8-9,11-12,20-21,25H,7,10,13H2,1H3,(H,30,31).
What are the key properties of 2-[4-[[4-(4-cyano-2-methylphenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid?
2-[4-[[4-(4-cyano-2-methylphenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 443.47 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(4-cyano-2-methylphenoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 123186338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).