methyl 2-[2-[(3-phenyl-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]phenyl]acetate

C28H29NO4 — CID 91318800

IUPACmethyl 2-[2-[(3-phenyl-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]phenyl]acetate
SMILESCCCc1cc2c(-c3ccccc3)noc2c(CCC)c1Oc1ccccc1CC(=O)OC
InChIInChI=1S/C28H29NO4/c1-4-11-21-17-23-26(19-13-7-6-8-14-19)29-33-28(23)22(12-5-2)27(21)32-24-16-10-9-15-20(24)18-25(30)31-3/h6-10,13-17H,4-5,11-12,18H2,1-3H3
InChIKeyBEEUOLIXHNMZQT-UHFFFAOYSA-N
MW443.54 g/mol
LogP6.91
Rot. Bonds9

About methyl 2-[2-[(3-phenyl-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]phenyl]acetate

methyl 2-[2-[(3-phenyl-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]phenyl]acetate (PubChem CID 91318800) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is methyl 2-[2-[(3-phenyl-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(3-phenyl-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]phenyl]acetate
PubChem CID91318800
Molecular FormulaC28H29NO4
Molecular Weight443.54 g/mol
Exact Mass443.21
IUPAC Namemethyl 2-[2-[(3-phenyl-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]phenyl]acetate
SMILESCCCc1cc2c(-c3ccccc3)noc2c(CCC)c1Oc1ccccc1CC(=O)OC
InChIInChI=1S/C28H29NO4/c1-4-11-21-17-23-26(19-13-7-6-8-14-19)29-33-28(23)22(12-5-2)27(21)32-24-16-10-9-15-20(24)18-25(30)31-3/h6-10,13-17H,4-5,11-12,18H2,1-3H3
InChIKeyBEEUOLIXHNMZQT-UHFFFAOYSA-N
XLogP6.91
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.54
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[2-[(3-phenyl-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]phenyl]acetate with MolForge

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Related Compounds

2-[2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-4-propan-2-ylphenyl]acetic acid
CID 90763901
2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-phenylacetic acid
CID 10202354
2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(2-phenyl-1,3-thiazol-4-yl)acetic acid
CID 10185575
2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-phenyl-N-propylsulfonylacetamide
CID 10186568
methyl 2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]acetate
CID 91991140
2-[4-[4-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]butoxy]phenyl]acetic acid
CID 10004390
N-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-(4-ethylphenyl)acetamide
CID 91386188
2-[2-(2,3-dipropylphenoxy)phenyl]acetic acid
CID 21113142
7-ethyl-3-phenyl-1,2-benzoxazole
CID 12562676
sodium;2-(4-chlorophenyl)-2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]acetic acid;methanol;methyl 2-(4-chlorophenyl)-2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]acetate;hydroxide
CID 161124959
methyl 2-(2-butylphenyl)acetate
CID 141125258
methyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-propyl-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 153350719

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(3-phenyl-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]phenyl]acetate?
The IUPAC name of methyl 2-[2-[(3-phenyl-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]phenyl]acetate (CID 91318800) is methyl 2-[2-[(3-phenyl-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[(3-phenyl-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]phenyl]acetate?
The canonical SMILES for methyl 2-[2-[(3-phenyl-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]phenyl]acetate is CCCc1cc2c(-c3ccccc3)noc2c(CCC)c1Oc1ccccc1CC(=O)OC.
What is the InChIKey of methyl 2-[2-[(3-phenyl-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]phenyl]acetate?
The InChIKey is BEEUOLIXHNMZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO4/c1-4-11-21-17-23-26(19-13-7-6-8-14-19)29-33-28(23)22(12-5-2)27(21)32-24-16-10-9-15-20(24)18-25(30)31-3/h6-10,13-17H,4-5,11-12,18H2,1-3H3.
What are the key properties of methyl 2-[2-[(3-phenyl-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]phenyl]acetate?
methyl 2-[2-[(3-phenyl-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]phenyl]acetate has a molecular weight of 443.54 g/mol, XLogP of 6.91, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(3-phenyl-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]phenyl]acetate is sourced from PubChem (CID 91318800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).