2-[2-[2-[(3-phenyl-7-propyl-1-benzofuran-6-yl)oxy]ethyl]quinazolin-6-yl]acetic acid

C29H26N2O4 — CID 18672493

IUPAC2-[2-[2-[(3-phenyl-7-propyl-1-benzofuran-6-yl)oxy]ethyl]quinazolin-6-yl]acetic acid
SMILESCCCc1c(OCCc2ncc3cc(CC(=O)O)ccc3n2)ccc2c(-c3ccccc3)coc12
InChIInChI=1S/C29H26N2O4/c1-2-6-23-26(12-10-22-24(18-35-29(22)23)20-7-4-3-5-8-20)34-14-13-27-30-17-21-15-19(16-28(32)33)9-11-25(21)31-27/h3-5,7-12,15,17-18H,2,6,13-14,16H2,1H3,(H,32,33)
InChIKeyVHKYFCFBICZIFS-UHFFFAOYSA-N
MW466.54 g/mol
LogP6.24
Rot. Bonds9

About 2-[2-[2-[(3-phenyl-7-propyl-1-benzofuran-6-yl)oxy]ethyl]quinazolin-6-yl]acetic acid

2-[2-[2-[(3-phenyl-7-propyl-1-benzofuran-6-yl)oxy]ethyl]quinazolin-6-yl]acetic acid (PubChem CID 18672493) has the molecular formula C29H26N2O4 and a molecular weight of 466.54 g/mol. Its IUPAC name is 2-[2-[2-[(3-phenyl-7-propyl-1-benzofuran-6-yl)oxy]ethyl]quinazolin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[(3-phenyl-7-propyl-1-benzofuran-6-yl)oxy]ethyl]quinazolin-6-yl]acetic acid
PubChem CID18672493
Molecular FormulaC29H26N2O4
Molecular Weight466.54 g/mol
Exact Mass466.19
IUPAC Name2-[2-[2-[(3-phenyl-7-propyl-1-benzofuran-6-yl)oxy]ethyl]quinazolin-6-yl]acetic acid
SMILESCCCc1c(OCCc2ncc3cc(CC(=O)O)ccc3n2)ccc2c(-c3ccccc3)coc12
InChIInChI=1S/C29H26N2O4/c1-2-6-23-26(12-10-22-24(18-35-29(22)23)20-7-4-3-5-8-20)34-14-13-27-30-17-21-15-19(16-28(32)33)9-11-25(21)31-27/h3-5,7-12,15,17-18H,2,6,13-14,16H2,1H3,(H,32,33)
InChIKeyVHKYFCFBICZIFS-UHFFFAOYSA-N
XLogP6.24
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.54
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[4-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]butoxy]phenyl]acetic acid
CID 10004390
2-(4-propoxyazulen-6-yl)acetic acid
CID 67554086
2-[3-(5-propylpyrimidin-2-yl)phenyl]acetic acid
CID 155915416
8-chloro-3-phenyl-7-propoxychromen-4-one
CID 67742951
2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-fluorophenyl]acetic acid
CID 14425686
2-[3-(4-fluorophenyl)-1-benzofuran-6-yl]acetic acid
CID 21447390
2-[4-[3-[3-(1,2-benzoxazol-3-yl)-2-propylphenoxy]butoxy]-3-chlorophenyl]acetic acid
CID 54069686
3-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]benzoic acid
CID 10288584
2-[2-[[5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentanoylamino]methyl]phenyl]acetic acid
CID 142247418
2-[2-methyl-5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]-1H-indol-3-yl]acetic acid
CID 59833666
3-(4-oxo-7-phenylmethoxy-8-propylchromen-2-yl)propanoic acid
CID 21163139
1-hydroxy-1-[2-(3-phenyl-1-benzofuran-7-yl)ethyl]urea
CID 19757406

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(3-phenyl-7-propyl-1-benzofuran-6-yl)oxy]ethyl]quinazolin-6-yl]acetic acid?
The IUPAC name of 2-[2-[2-[(3-phenyl-7-propyl-1-benzofuran-6-yl)oxy]ethyl]quinazolin-6-yl]acetic acid (CID 18672493) is 2-[2-[2-[(3-phenyl-7-propyl-1-benzofuran-6-yl)oxy]ethyl]quinazolin-6-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-[(3-phenyl-7-propyl-1-benzofuran-6-yl)oxy]ethyl]quinazolin-6-yl]acetic acid?
The canonical SMILES for 2-[2-[2-[(3-phenyl-7-propyl-1-benzofuran-6-yl)oxy]ethyl]quinazolin-6-yl]acetic acid is CCCc1c(OCCc2ncc3cc(CC(=O)O)ccc3n2)ccc2c(-c3ccccc3)coc12.
What is the InChIKey of 2-[2-[2-[(3-phenyl-7-propyl-1-benzofuran-6-yl)oxy]ethyl]quinazolin-6-yl]acetic acid?
The InChIKey is VHKYFCFBICZIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O4/c1-2-6-23-26(12-10-22-24(18-35-29(22)23)20-7-4-3-5-8-20)34-14-13-27-30-17-21-15-19(16-28(32)33)9-11-25(21)31-27/h3-5,7-12,15,17-18H,2,6,13-14,16H2,1H3,(H,32,33).
What are the key properties of 2-[2-[2-[(3-phenyl-7-propyl-1-benzofuran-6-yl)oxy]ethyl]quinazolin-6-yl]acetic acid?
2-[2-[2-[(3-phenyl-7-propyl-1-benzofuran-6-yl)oxy]ethyl]quinazolin-6-yl]acetic acid has a molecular weight of 466.54 g/mol, XLogP of 6.24, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(3-phenyl-7-propyl-1-benzofuran-6-yl)oxy]ethyl]quinazolin-6-yl]acetic acid is sourced from PubChem (CID 18672493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).