dimethyl 2-[[4-[2-(6-benzyl-2-oxo-1,3-benzoxazol-3-yl)ethoxy]phenyl]methyl]propanedioate

C28H27NO7 — CID 22351081

IUPACdimethyl 2-[[4-[2-(6-benzyl-2-oxo-1,3-benzoxazol-3-yl)ethoxy]phenyl]methyl]propanedioate
SMILESCOC(=O)C(Cc1ccc(OCCn2c(=O)oc3cc(Cc4ccccc4)ccc32)cc1)C(=O)OC
InChIInChI=1S/C28H27NO7/c1-33-26(30)23(27(31)34-2)17-20-8-11-22(12-9-20)35-15-14-29-24-13-10-21(18-25(24)36-28(29)32)16-19-6-4-3-5-7-19/h3-13,18,23H,14-17H2,1-2H3
InChIKeyAVNWZIXAKHOSOV-UHFFFAOYSA-N
MW489.52 g/mol
LogP3.77
Rot. Bonds10

About dimethyl 2-[[4-[2-(6-benzyl-2-oxo-1,3-benzoxazol-3-yl)ethoxy]phenyl]methyl]propanedioate

dimethyl 2-[[4-[2-(6-benzyl-2-oxo-1,3-benzoxazol-3-yl)ethoxy]phenyl]methyl]propanedioate (PubChem CID 22351081) has the molecular formula C28H27NO7 and a molecular weight of 489.52 g/mol. Its IUPAC name is dimethyl 2-[[4-[2-(6-benzyl-2-oxo-1,3-benzoxazol-3-yl)ethoxy]phenyl]methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[[4-[2-(6-benzyl-2-oxo-1,3-benzoxazol-3-yl)ethoxy]phenyl]methyl]propanedioate
PubChem CID22351081
Molecular FormulaC28H27NO7
Molecular Weight489.52 g/mol
Exact Mass489.18
IUPAC Namedimethyl 2-[[4-[2-(6-benzyl-2-oxo-1,3-benzoxazol-3-yl)ethoxy]phenyl]methyl]propanedioate
SMILESCOC(=O)C(Cc1ccc(OCCn2c(=O)oc3cc(Cc4ccccc4)ccc32)cc1)C(=O)OC
InChIInChI=1S/C28H27NO7/c1-33-26(30)23(27(31)34-2)17-20-8-11-22(12-9-20)35-15-14-29-24-13-10-21(18-25(24)36-28(29)32)16-19-6-4-3-5-7-19/h3-13,18,23H,14-17H2,1-2H3
InChIKeyAVNWZIXAKHOSOV-UHFFFAOYSA-N
XLogP3.77
TPSA96.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.52
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-ethoxy-3-oxo-2-[[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethoxy]phenyl]methyl]propanoic acid
CID 10179028
dimethyl 2-[[4-[2-[6-(naphthalen-1-ylmethyl)-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]methyl]propanedioate
CID 22351087
dimethyl 2-[[4-(2-phenylmethoxyethoxy)phenyl]methyl]propanedioate
CID 54426969
dimethyl 2-[[4-[2-[6-(2-chlorobenzoyl)-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]methyl]propanedioate
CID 22351084
methyl (2S)-2-[[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-3-phenylpropanoate
CID 8986905
methyl 2-benzyl-3-[4-(2-chloroethoxy)phenyl]propanoate
CID 22041546
2-(2-oxo-1,3-benzoxazol-3-yl)ethyl acetate
CID 142790595
dimethyl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]propanedioate
CID 6918417
4-[2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)ethoxy]benzoic acid
CID 82097971
3-[2-(3-aminophenoxy)ethyl]-6-methyl-1,3-benzoxazol-2-one
CID 82344656
dimethyl 2-[[4-[2-[3-(dimethylamino)phenyl]ethoxy]phenyl]methyl]propanedioate
CID 90904578
diethyl 2-[[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethoxy]phenyl]methylidene]propanedioate
CID 10295973

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[4-[2-(6-benzyl-2-oxo-1,3-benzoxazol-3-yl)ethoxy]phenyl]methyl]propanedioate?
The IUPAC name of dimethyl 2-[[4-[2-(6-benzyl-2-oxo-1,3-benzoxazol-3-yl)ethoxy]phenyl]methyl]propanedioate (CID 22351081) is dimethyl 2-[[4-[2-(6-benzyl-2-oxo-1,3-benzoxazol-3-yl)ethoxy]phenyl]methyl]propanedioate.
What is the SMILES notation for dimethyl 2-[[4-[2-(6-benzyl-2-oxo-1,3-benzoxazol-3-yl)ethoxy]phenyl]methyl]propanedioate?
The canonical SMILES for dimethyl 2-[[4-[2-(6-benzyl-2-oxo-1,3-benzoxazol-3-yl)ethoxy]phenyl]methyl]propanedioate is COC(=O)C(Cc1ccc(OCCn2c(=O)oc3cc(Cc4ccccc4)ccc32)cc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[[4-[2-(6-benzyl-2-oxo-1,3-benzoxazol-3-yl)ethoxy]phenyl]methyl]propanedioate?
The InChIKey is AVNWZIXAKHOSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO7/c1-33-26(30)23(27(31)34-2)17-20-8-11-22(12-9-20)35-15-14-29-24-13-10-21(18-25(24)36-28(29)32)16-19-6-4-3-5-7-19/h3-13,18,23H,14-17H2,1-2H3.
What are the key properties of dimethyl 2-[[4-[2-(6-benzyl-2-oxo-1,3-benzoxazol-3-yl)ethoxy]phenyl]methyl]propanedioate?
dimethyl 2-[[4-[2-(6-benzyl-2-oxo-1,3-benzoxazol-3-yl)ethoxy]phenyl]methyl]propanedioate has a molecular weight of 489.52 g/mol, XLogP of 3.77, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[4-[2-(6-benzyl-2-oxo-1,3-benzoxazol-3-yl)ethoxy]phenyl]methyl]propanedioate is sourced from PubChem (CID 22351081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).