(3R)-3-[4-[[5-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoic acid

C27H26O5 — CID 70954103

IUPAC(3R)-3-[4-[[5-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoic acid
SMILESCC[C@H](CC(=O)O)c1ccc(OC2CCc3cc(-c4ccc5c(c4)OCO5)ccc32)cc1
InChIInChI=1S/C27H26O5/c1-2-17(15-27(28)29)18-3-8-22(9-4-18)32-24-11-7-21-13-19(5-10-23(21)24)20-6-12-25-26(14-20)31-16-30-25/h3-6,8-10,12-14,17,24H,2,7,11,15-16H2,1H3,(H,28,29)/t17-,24?/m1/s1
InChIKeyXGVDJZNPNQTTPY-BPNWFJGMSA-N
MW430.50 g/mol
LogP6.12
Rot. Bonds7

About (3R)-3-[4-[[5-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoic acid

(3R)-3-[4-[[5-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoic acid (PubChem CID 70954103) has the molecular formula C27H26O5 and a molecular weight of 430.50 g/mol. Its IUPAC name is (3R)-3-[4-[[5-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoic acid.

Molecular Properties

Compound Name(3R)-3-[4-[[5-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoic acid
PubChem CID70954103
Molecular FormulaC27H26O5
Molecular Weight430.50 g/mol
Exact Mass430.18
IUPAC Name(3R)-3-[4-[[5-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoic acid
SMILESCC[C@H](CC(=O)O)c1ccc(OC2CCc3cc(-c4ccc5c(c4)OCO5)ccc32)cc1
InChIInChI=1S/C27H26O5/c1-2-17(15-27(28)29)18-3-8-22(9-4-18)32-24-11-7-21-13-19(5-10-23(21)24)20-6-12-25-26(14-20)31-16-30-25/h3-6,8-10,12-14,17,24H,2,7,11,15-16H2,1H3,(H,28,29)/t17-,24?/m1/s1
InChIKeyXGVDJZNPNQTTPY-BPNWFJGMSA-N
XLogP6.12
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.50
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[[5-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoic acid?
The IUPAC name of (3R)-3-[4-[[5-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoic acid (CID 70954103) is (3R)-3-[4-[[5-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoic acid.
What is the SMILES notation for (3R)-3-[4-[[5-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoic acid?
The canonical SMILES for (3R)-3-[4-[[5-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoic acid is CC[C@H](CC(=O)O)c1ccc(OC2CCc3cc(-c4ccc5c(c4)OCO5)ccc32)cc1.
What is the InChIKey of (3R)-3-[4-[[5-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoic acid?
The InChIKey is XGVDJZNPNQTTPY-BPNWFJGMSA-N. The full InChI is InChI=1S/C27H26O5/c1-2-17(15-27(28)29)18-3-8-22(9-4-18)32-24-11-7-21-13-19(5-10-23(21)24)20-6-12-25-26(14-20)31-16-30-25/h3-6,8-10,12-14,17,24H,2,7,11,15-16H2,1H3,(H,28,29)/t17-,24?/m1/s1.
What are the key properties of (3R)-3-[4-[[5-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoic acid?
(3R)-3-[4-[[5-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoic acid has a molecular weight of 430.50 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[[5-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pentanoic acid is sourced from PubChem (CID 70954103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).