dimethyl 4-[3-(2-phenylbutanoylamino)phenoxy]benzene-1,2-dicarboxylate

C26H25NO6 — CID 17296746

IUPACdimethyl 4-[3-(2-phenylbutanoylamino)phenoxy]benzene-1,2-dicarboxylate
SMILESCCC(C(=O)Nc1cccc(Oc2ccc(C(=O)OC)c(C(=O)OC)c2)c1)c1ccccc1
InChIInChI=1S/C26H25NO6/c1-4-21(17-9-6-5-7-10-17)24(28)27-18-11-8-12-19(15-18)33-20-13-14-22(25(29)31-2)23(16-20)26(30)32-3/h5-16,21H,4H2,1-3H3,(H,27,28)
InChIKeyDKQSFNYFPNIMBH-UHFFFAOYSA-N
MW447.49 g/mol
LogP5.18
Rot. Bonds8

About dimethyl 4-[3-(2-phenylbutanoylamino)phenoxy]benzene-1,2-dicarboxylate

dimethyl 4-[3-(2-phenylbutanoylamino)phenoxy]benzene-1,2-dicarboxylate (PubChem CID 17296746) has the molecular formula C26H25NO6 and a molecular weight of 447.49 g/mol. Its IUPAC name is dimethyl 4-[3-(2-phenylbutanoylamino)phenoxy]benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[3-(2-phenylbutanoylamino)phenoxy]benzene-1,2-dicarboxylate
PubChem CID17296746
Molecular FormulaC26H25NO6
Molecular Weight447.49 g/mol
Exact Mass447.17
IUPAC Namedimethyl 4-[3-(2-phenylbutanoylamino)phenoxy]benzene-1,2-dicarboxylate
SMILESCCC(C(=O)Nc1cccc(Oc2ccc(C(=O)OC)c(C(=O)OC)c2)c1)c1ccccc1
InChIInChI=1S/C26H25NO6/c1-4-21(17-9-6-5-7-10-17)24(28)27-18-11-8-12-19(15-18)33-20-13-14-22(25(29)31-2)23(16-20)26(30)32-3/h5-16,21H,4H2,1-3H3,(H,27,28)
InChIKeyDKQSFNYFPNIMBH-UHFFFAOYSA-N
XLogP5.18
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.49
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 4-[3-(propanoylamino)phenoxy]benzene-1,2-dicarboxylate
CID 9321640
N-(3,5-dimethoxyphenyl)-2-phenylbutanamide
CID 2924276
N-(3-ethylphenyl)-2-phenylbutanamide
CID 2931545
dimethyl 4-[4-[[(2R)-2-methylbutanoyl]amino]phenoxy]benzene-1,2-dicarboxylate
CID 9323664
2-methyl-N-(3-phenoxyphenyl)butanamide
CID 53364670
(2R)-N-[3-[(1S)-1-hydroxyethyl]phenyl]-2-phenylbutanamide
CID 7314172
2-methoxycarbonyl-4-phenoxybenzoic acid
CID 142601044
dimethyl 4-[4-(2-methylpropanoylamino)phenoxy]benzene-1,2-dicarboxylate
CID 9321663
(2R)-2-phenyl-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 7957205
(2S)-N-[3-(6-methoxypyridazin-3-yl)phenyl]-2-phenylbutanamide
CID 8670451
4-[3-(propanoylamino)phenoxy]phthalic acid
CID 9320972
N-(4-ethylphenyl)-2-phenylbutanamide
CID 2905197

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[3-(2-phenylbutanoylamino)phenoxy]benzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 4-[3-(2-phenylbutanoylamino)phenoxy]benzene-1,2-dicarboxylate (CID 17296746) is dimethyl 4-[3-(2-phenylbutanoylamino)phenoxy]benzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 4-[3-(2-phenylbutanoylamino)phenoxy]benzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 4-[3-(2-phenylbutanoylamino)phenoxy]benzene-1,2-dicarboxylate is CCC(C(=O)Nc1cccc(Oc2ccc(C(=O)OC)c(C(=O)OC)c2)c1)c1ccccc1.
What is the InChIKey of dimethyl 4-[3-(2-phenylbutanoylamino)phenoxy]benzene-1,2-dicarboxylate?
The InChIKey is DKQSFNYFPNIMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO6/c1-4-21(17-9-6-5-7-10-17)24(28)27-18-11-8-12-19(15-18)33-20-13-14-22(25(29)31-2)23(16-20)26(30)32-3/h5-16,21H,4H2,1-3H3,(H,27,28).
What are the key properties of dimethyl 4-[3-(2-phenylbutanoylamino)phenoxy]benzene-1,2-dicarboxylate?
dimethyl 4-[3-(2-phenylbutanoylamino)phenoxy]benzene-1,2-dicarboxylate has a molecular weight of 447.49 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[3-(2-phenylbutanoylamino)phenoxy]benzene-1,2-dicarboxylate is sourced from PubChem (CID 17296746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).