3-[2-fluoro-4-[[4-(4-methoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]amino]phenyl]propanoic acid

C27H28FNO3 — CID 23157593

IUPAC3-[2-fluoro-4-[[4-(4-methoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]amino]phenyl]propanoic acid
SMILESCOc1cc(C)c(-c2cccc3c2CCC3Nc2ccc(CCC(=O)O)c(F)c2)c(C)c1
InChIInChI=1S/C27H28FNO3/c1-16-13-20(32-3)14-17(2)27(16)23-6-4-5-22-21(23)10-11-25(22)29-19-9-7-18(24(28)15-19)8-12-26(30)31/h4-7,9,13-15,25,29H,8,10-12H2,1-3H3,(H,30,31)
InChIKeyQBPVNROKADDURA-UHFFFAOYSA-N
MW433.52 g/mol
LogP6.23
Rot. Bonds7

About 3-[2-fluoro-4-[[4-(4-methoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]amino]phenyl]propanoic acid

3-[2-fluoro-4-[[4-(4-methoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]amino]phenyl]propanoic acid (PubChem CID 23157593) has the molecular formula C27H28FNO3 and a molecular weight of 433.52 g/mol. Its IUPAC name is 3-[2-fluoro-4-[[4-(4-methoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-[[4-(4-methoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]amino]phenyl]propanoic acid
PubChem CID23157593
Molecular FormulaC27H28FNO3
Molecular Weight433.52 g/mol
Exact Mass433.21
IUPAC Name3-[2-fluoro-4-[[4-(4-methoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]amino]phenyl]propanoic acid
SMILESCOc1cc(C)c(-c2cccc3c2CCC3Nc2ccc(CCC(=O)O)c(F)c2)c(C)c1
InChIInChI=1S/C27H28FNO3/c1-16-13-20(32-3)14-17(2)27(16)23-6-4-5-22-21(23)10-11-25(22)29-19-9-7-18(24(28)15-19)8-12-26(30)31/h4-7,9,13-15,25,29H,8,10-12H2,1-3H3,(H,30,31)
InChIKeyQBPVNROKADDURA-UHFFFAOYSA-N
XLogP6.23
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.52
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[[4-(4-methoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[2-fluoro-4-[[4-(4-methoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]amino]phenyl]propanoic acid (CID 23157593) is 3-[2-fluoro-4-[[4-(4-methoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-fluoro-4-[[4-(4-methoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[2-fluoro-4-[[4-(4-methoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]amino]phenyl]propanoic acid is COc1cc(C)c(-c2cccc3c2CCC3Nc2ccc(CCC(=O)O)c(F)c2)c(C)c1.
What is the InChIKey of 3-[2-fluoro-4-[[4-(4-methoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]amino]phenyl]propanoic acid?
The InChIKey is QBPVNROKADDURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FNO3/c1-16-13-20(32-3)14-17(2)27(16)23-6-4-5-22-21(23)10-11-25(22)29-19-9-7-18(24(28)15-19)8-12-26(30)31/h4-7,9,13-15,25,29H,8,10-12H2,1-3H3,(H,30,31).
What are the key properties of 3-[2-fluoro-4-[[4-(4-methoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]amino]phenyl]propanoic acid?
3-[2-fluoro-4-[[4-(4-methoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]amino]phenyl]propanoic acid has a molecular weight of 433.52 g/mol, XLogP of 6.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[[4-(4-methoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]amino]phenyl]propanoic acid is sourced from PubChem (CID 23157593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).