2-[(3S)-6-[[4-[2,6-dimethyl-4-(1,3-oxazol-2-ylmethoxy)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C32H30FNO6 — CID 163564368

IUPAC2-[(3S)-6-[[4-[2,6-dimethyl-4-(1,3-oxazol-2-ylmethoxy)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1cc(OCc2ncco2)cc(C)c1-c1ccc(F)c2c1CCC2COc1ccc2c(c1)OC[C@H]2CC(=O)O
InChIInChI=1S/C32H30FNO6/c1-18-11-23(39-17-29-34-9-10-37-29)12-19(2)31(18)25-7-8-27(33)32-20(3-5-26(25)32)15-38-22-4-6-24-21(13-30(35)36)16-40-28(24)14-22/h4,6-12,14,20-21H,3,5,13,15-17H2,1-2H3,(H,35,36)/t20?,21-/m1/s1
InChIKeyFTYDTZZHQRSQGA-BPGUCPLFSA-N
MW543.59 g/mol
LogP6.74
Rot. Bonds9

About 2-[(3S)-6-[[4-[2,6-dimethyl-4-(1,3-oxazol-2-ylmethoxy)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[(3S)-6-[[4-[2,6-dimethyl-4-(1,3-oxazol-2-ylmethoxy)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 163564368) has the molecular formula C32H30FNO6 and a molecular weight of 543.59 g/mol. Its IUPAC name is 2-[(3S)-6-[[4-[2,6-dimethyl-4-(1,3-oxazol-2-ylmethoxy)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-6-[[4-[2,6-dimethyl-4-(1,3-oxazol-2-ylmethoxy)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID163564368
Molecular FormulaC32H30FNO6
Molecular Weight543.59 g/mol
Exact Mass543.21
IUPAC Name2-[(3S)-6-[[4-[2,6-dimethyl-4-(1,3-oxazol-2-ylmethoxy)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1cc(OCc2ncco2)cc(C)c1-c1ccc(F)c2c1CCC2COc1ccc2c(c1)OC[C@H]2CC(=O)O
InChIInChI=1S/C32H30FNO6/c1-18-11-23(39-17-29-34-9-10-37-29)12-19(2)31(18)25-7-8-27(33)32-20(3-5-26(25)32)15-38-22-4-6-24-21(13-30(35)36)16-40-28(24)14-22/h4,6-12,14,20-21H,3,5,13,15-17H2,1-2H3,(H,35,36)/t20?,21-/m1/s1
InChIKeyFTYDTZZHQRSQGA-BPGUCPLFSA-N
XLogP6.74
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.59
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3S)-6-[[4-[2,6-dimethyl-4-(1,3-oxazol-2-ylmethoxy)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[[4-[2,6-dimethyl-4-(1,3-oxazol-2-ylmethoxy)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-6-[[4-[2,6-dimethyl-4-(1,3-oxazol-2-ylmethoxy)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 163564368) is 2-[(3S)-6-[[4-[2,6-dimethyl-4-(1,3-oxazol-2-ylmethoxy)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-6-[[4-[2,6-dimethyl-4-(1,3-oxazol-2-ylmethoxy)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-6-[[4-[2,6-dimethyl-4-(1,3-oxazol-2-ylmethoxy)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1cc(OCc2ncco2)cc(C)c1-c1ccc(F)c2c1CCC2COc1ccc2c(c1)OC[C@H]2CC(=O)O.
What is the InChIKey of 2-[(3S)-6-[[4-[2,6-dimethyl-4-(1,3-oxazol-2-ylmethoxy)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is FTYDTZZHQRSQGA-BPGUCPLFSA-N. The full InChI is InChI=1S/C32H30FNO6/c1-18-11-23(39-17-29-34-9-10-37-29)12-19(2)31(18)25-7-8-27(33)32-20(3-5-26(25)32)15-38-22-4-6-24-21(13-30(35)36)16-40-28(24)14-22/h4,6-12,14,20-21H,3,5,13,15-17H2,1-2H3,(H,35,36)/t20?,21-/m1/s1.
What are the key properties of 2-[(3S)-6-[[4-[2,6-dimethyl-4-(1,3-oxazol-2-ylmethoxy)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[(3S)-6-[[4-[2,6-dimethyl-4-(1,3-oxazol-2-ylmethoxy)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 543.59 g/mol, XLogP of 6.74, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-[[4-[2,6-dimethyl-4-(1,3-oxazol-2-ylmethoxy)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 163564368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).