2-[2-[2-(4-phenoxy-2-propylphenoxy)ethyl]-1-benzofuran-5-yl]acetic acid;2-[2-(4-phenoxy-2-propylphenoxy)ethyl]-6,7,8,9-tetrahydrobenzo[e][1]benzofuran-6-carboxylic acid;2-[2-[2-[(3-phenyl-7-propyl-1-benzofuran-6-yl)oxy]ethyl]-1-benzofuran-5-yl]acetic acid

C86H82O15 — CID 157155187

IUPAC2-[2-[2-(4-phenoxy-2-propylphenoxy)ethyl]-1-benzofuran-5-yl]acetic acid;2-[2-(4-phenoxy-2-propylphenoxy)ethyl]-6,7,8,9-tetrahydrobenzo[e][1]benzofuran-6-carboxylic acid;2-[2-[2-[(3-phenyl-7-propyl-1-benzofuran-6-yl)oxy]ethyl]-1-benzofuran-5-yl]acetic acid
SMILESCCCc1c(OCCc2cc3cc(CC(=O)O)ccc3o2)ccc2c(-c3ccccc3)coc12.CCCc1cc(Oc2ccccc2)ccc1OCCc1cc2c3c(ccc2o1)C(C(=O)O)CCC3.CCCc1cc(Oc2ccccc2)ccc1OCCc1cc2cc(CC(=O)O)ccc2o1
InChIInChI=1S/C30H30O5.C29H26O5.C27H26O5/c1-2-7-20-18-22(34-21-8-4-3-5-9-21)12-14-28(20)33-17-16-23-19-27-24-10-6-11-26(30(31)32)25(24)13-15-29(27)35-23;1-2-6-24-27(12-10-23-25(18-33-29(23)24)20-7-4-3-5-8-20)32-14-13-22-17-21-15-19(16-28(30)31)9-11-26(21)34-22;1-2-6-20-17-23(31-22-7-4-3-5-8-22)10-12-25(20)30-14-13-24-18-21-15-19(16-27(28)29)9-11-26(21)32-24/h3-5,8-9,12-15,18-19,26H,2,6-7,10-11,16-17H2,1H3,(H,31,32);3-5,7-12,15,17-18H,2,6,13-14,16H2,1H3,(H,30,31);3-5,7-12,15,17-18H,2,6,13-14,16H2,1H3,(H,28,29)
InChIKeyALSLCARCJPPVNA-UHFFFAOYSA-N
MW1355.59 g/mol
LogP20.78
Rot. Bonds28

About 2-[2-[2-(4-phenoxy-2-propylphenoxy)ethyl]-1-benzofuran-5-yl]acetic acid;2-[2-(4-phenoxy-2-propylphenoxy)ethyl]-6,7,8,9-tetrahydrobenzo[e][1]benzofuran-6-carboxylic acid;2-[2-[2-[(3-phenyl-7-propyl-1-benzofuran-6-yl)oxy]ethyl]-1-benzofuran-5-yl]acetic acid

2-[2-[2-(4-phenoxy-2-propylphenoxy)ethyl]-1-benzofuran-5-yl]acetic acid;2-[2-(4-phenoxy-2-propylphenoxy)ethyl]-6,7,8,9-tetrahydrobenzo[e][1]benzofuran-6-carboxylic acid;2-[2-[2-[(3-phenyl-7-propyl-1-benzofuran-6-yl)oxy]ethyl]-1-benzofuran-5-yl]acetic acid (PubChem CID 157155187) has the molecular formula C86H82O15 and a molecular weight of 1355.59 g/mol. Its IUPAC name is 2-[2-[2-(4-phenoxy-2-propylphenoxy)ethyl]-1-benzofuran-5-yl]acetic acid;2-[2-(4-phenoxy-2-propylphenoxy)ethyl]-6,7,8,9-tetrahydrobenzo[e][1]benzofuran-6-carboxylic acid;2-[2-[2-[(3-phenyl-7-propyl-1-benzofuran-6-yl)oxy]ethyl]-1-benzofuran-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(4-phenoxy-2-propylphenoxy)ethyl]-1-benzofuran-5-yl]acetic acid;2-[2-(4-phenoxy-2-propylphenoxy)ethyl]-6,7,8,9-tetrahydrobenzo[e][1]benzofuran-6-carboxylic acid;2-[2-[2-[(3-phenyl-7-propyl-1-benzofuran-6-yl)oxy]ethyl]-1-benzofuran-5-yl]acetic acid
PubChem CID157155187
Molecular FormulaC86H82O15
Molecular Weight1355.59 g/mol
Exact Mass1354.57
IUPAC Name2-[2-[2-(4-phenoxy-2-propylphenoxy)ethyl]-1-benzofuran-5-yl]acetic acid;2-[2-(4-phenoxy-2-propylphenoxy)ethyl]-6,7,8,9-tetrahydrobenzo[e][1]benzofuran-6-carboxylic acid;2-[2-[2-[(3-phenyl-7-propyl-1-benzofuran-6-yl)oxy]ethyl]-1-benzofuran-5-yl]acetic acid
SMILESCCCc1c(OCCc2cc3cc(CC(=O)O)ccc3o2)ccc2c(-c3ccccc3)coc12.CCCc1cc(Oc2ccccc2)ccc1OCCc1cc2c3c(ccc2o1)C(C(=O)O)CCC3.CCCc1cc(Oc2ccccc2)ccc1OCCc1cc2cc(CC(=O)O)ccc2o1
InChIInChI=1S/C30H30O5.C29H26O5.C27H26O5/c1-2-7-20-18-22(34-21-8-4-3-5-9-21)12-14-28(20)33-17-16-23-19-27-24-10-6-11-26(30(31)32)25(24)13-15-29(27)35-23;1-2-6-24-27(12-10-23-25(18-33-29(23)24)20-7-4-3-5-8-20)32-14-13-22-17-21-15-19(16-28(30)31)9-11-26(21)34-22;1-2-6-20-17-23(31-22-7-4-3-5-8-22)10-12-25(20)30-14-13-24-18-21-15-19(16-27(28)29)9-11-26(21)32-24/h3-5,8-9,12-15,18-19,26H,2,6-7,10-11,16-17H2,1H3,(H,31,32);3-5,7-12,15,17-18H,2,6,13-14,16H2,1H3,(H,30,31);3-5,7-12,15,17-18H,2,6,13-14,16H2,1H3,(H,28,29)
InChIKeyALSLCARCJPPVNA-UHFFFAOYSA-N
XLogP20.78
TPSA210.61 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001355.59
LogP ≤ 520.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 2-[2-[2-(4-phenoxy-2-propylphenoxy)ethyl]-1-benzofuran-5-yl]acetic acid;2-[2-(4-phenoxy-2-propylphenoxy)ethyl]-6,7,8,9-tetrahydrobenzo[e][1]benzofuran-6-carboxylic acid;2-[2-[2-[(3-phenyl-7-propyl-1-benzofuran-6-yl)oxy]ethyl]-1-benzofuran-5-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-phenoxy-2-propylphenoxy)ethyl]-1-benzofuran-5-yl]acetic acid;2-[2-(4-phenoxy-2-propylphenoxy)ethyl]-6,7,8,9-tetrahydrobenzo[e][1]benzofuran-6-carboxylic acid;2-[2-[2-[(3-phenyl-7-propyl-1-benzofuran-6-yl)oxy]ethyl]-1-benzofuran-5-yl]acetic acid?
The IUPAC name of 2-[2-[2-(4-phenoxy-2-propylphenoxy)ethyl]-1-benzofuran-5-yl]acetic acid;2-[2-(4-phenoxy-2-propylphenoxy)ethyl]-6,7,8,9-tetrahydrobenzo[e][1]benzofuran-6-carboxylic acid;2-[2-[2-[(3-phenyl-7-propyl-1-benzofuran-6-yl)oxy]ethyl]-1-benzofuran-5-yl]acetic acid (CID 157155187) is 2-[2-[2-(4-phenoxy-2-propylphenoxy)ethyl]-1-benzofuran-5-yl]acetic acid;2-[2-(4-phenoxy-2-propylphenoxy)ethyl]-6,7,8,9-tetrahydrobenzo[e][1]benzofuran-6-carboxylic acid;2-[2-[2-[(3-phenyl-7-propyl-1-benzofuran-6-yl)oxy]ethyl]-1-benzofuran-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-(4-phenoxy-2-propylphenoxy)ethyl]-1-benzofuran-5-yl]acetic acid;2-[2-(4-phenoxy-2-propylphenoxy)ethyl]-6,7,8,9-tetrahydrobenzo[e][1]benzofuran-6-carboxylic acid;2-[2-[2-[(3-phenyl-7-propyl-1-benzofuran-6-yl)oxy]ethyl]-1-benzofuran-5-yl]acetic acid?
The canonical SMILES for 2-[2-[2-(4-phenoxy-2-propylphenoxy)ethyl]-1-benzofuran-5-yl]acetic acid;2-[2-(4-phenoxy-2-propylphenoxy)ethyl]-6,7,8,9-tetrahydrobenzo[e][1]benzofuran-6-carboxylic acid;2-[2-[2-[(3-phenyl-7-propyl-1-benzofuran-6-yl)oxy]ethyl]-1-benzofuran-5-yl]acetic acid is CCCc1c(OCCc2cc3cc(CC(=O)O)ccc3o2)ccc2c(-c3ccccc3)coc12.CCCc1cc(Oc2ccccc2)ccc1OCCc1cc2c3c(ccc2o1)C(C(=O)O)CCC3.CCCc1cc(Oc2ccccc2)ccc1OCCc1cc2cc(CC(=O)O)ccc2o1.
What is the InChIKey of 2-[2-[2-(4-phenoxy-2-propylphenoxy)ethyl]-1-benzofuran-5-yl]acetic acid;2-[2-(4-phenoxy-2-propylphenoxy)ethyl]-6,7,8,9-tetrahydrobenzo[e][1]benzofuran-6-carboxylic acid;2-[2-[2-[(3-phenyl-7-propyl-1-benzofuran-6-yl)oxy]ethyl]-1-benzofuran-5-yl]acetic acid?
The InChIKey is ALSLCARCJPPVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O5.C29H26O5.C27H26O5/c1-2-7-20-18-22(34-21-8-4-3-5-9-21)12-14-28(20)33-17-16-23-19-27-24-10-6-11-26(30(31)32)25(24)13-15-29(27)35-23;1-2-6-24-27(12-10-23-25(18-33-29(23)24)20-7-4-3-5-8-20)32-14-13-22-17-21-15-19(16-28(30)31)9-11-26(21)34-22;1-2-6-20-17-23(31-22-7-4-3-5-8-22)10-12-25(20)30-14-13-24-18-21-15-19(16-27(28)29)9-11-26(21)32-24/h3-5,8-9,12-15,18-19,26H,2,6-7,10-11,16-17H2,1H3,(H,31,32);3-5,7-12,15,17-18H,2,6,13-14,16H2,1H3,(H,30,31);3-5,7-12,15,17-18H,2,6,13-14,16H2,1H3,(H,28,29).
What are the key properties of 2-[2-[2-(4-phenoxy-2-propylphenoxy)ethyl]-1-benzofuran-5-yl]acetic acid;2-[2-(4-phenoxy-2-propylphenoxy)ethyl]-6,7,8,9-tetrahydrobenzo[e][1]benzofuran-6-carboxylic acid;2-[2-[2-[(3-phenyl-7-propyl-1-benzofuran-6-yl)oxy]ethyl]-1-benzofuran-5-yl]acetic acid?
2-[2-[2-(4-phenoxy-2-propylphenoxy)ethyl]-1-benzofuran-5-yl]acetic acid;2-[2-(4-phenoxy-2-propylphenoxy)ethyl]-6,7,8,9-tetrahydrobenzo[e][1]benzofuran-6-carboxylic acid;2-[2-[2-[(3-phenyl-7-propyl-1-benzofuran-6-yl)oxy]ethyl]-1-benzofuran-5-yl]acetic acid has a molecular weight of 1355.59 g/mol, XLogP of 20.78, 28 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-phenoxy-2-propylphenoxy)ethyl]-1-benzofuran-5-yl]acetic acid;2-[2-(4-phenoxy-2-propylphenoxy)ethyl]-6,7,8,9-tetrahydrobenzo[e][1]benzofuran-6-carboxylic acid;2-[2-[2-[(3-phenyl-7-propyl-1-benzofuran-6-yl)oxy]ethyl]-1-benzofuran-5-yl]acetic acid is sourced from PubChem (CID 157155187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).