methyl 2-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-3-chloro-2-methyl-4-phenylmethoxyphenoxy]acetate

C37H48ClNO6 — CID 102438409

IUPACmethyl 2-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-3-chloro-2-methyl-4-phenylmethoxyphenoxy]acetate
SMILESCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1cc(OCC(=O)OC)c(C)c(Cl)c1OCc1ccccc1
InChIInChI=1S/C37H48ClNO6/c1-10-29(45-30-19-18-26(36(5,6)11-2)20-27(30)37(7,8)12-3)35(41)39-28-21-31(43-23-32(40)42-9)24(4)33(38)34(28)44-22-25-16-14-13-15-17-25/h13-21,29H,10-12,22-23H2,1-9H3,(H,39,41)
InChIKeyVOQSDOLBTAWOMI-UHFFFAOYSA-N
MW638.25 g/mol
LogP8.95
Rot. Bonds15

About methyl 2-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-3-chloro-2-methyl-4-phenylmethoxyphenoxy]acetate

methyl 2-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-3-chloro-2-methyl-4-phenylmethoxyphenoxy]acetate (PubChem CID 102438409) has the molecular formula C37H48ClNO6 and a molecular weight of 638.25 g/mol. Its IUPAC name is methyl 2-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-3-chloro-2-methyl-4-phenylmethoxyphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-3-chloro-2-methyl-4-phenylmethoxyphenoxy]acetate
PubChem CID102438409
Molecular FormulaC37H48ClNO6
Molecular Weight638.25 g/mol
Exact Mass637.32
IUPAC Namemethyl 2-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-3-chloro-2-methyl-4-phenylmethoxyphenoxy]acetate
SMILESCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1cc(OCC(=O)OC)c(C)c(Cl)c1OCc1ccccc1
InChIInChI=1S/C37H48ClNO6/c1-10-29(45-30-19-18-26(36(5,6)11-2)20-27(30)37(7,8)12-3)35(41)39-28-21-31(43-23-32(40)42-9)24(4)33(38)34(28)44-22-25-16-14-13-15-17-25/h13-21,29H,10-12,22-23H2,1-9H3,(H,39,41)
InChIKeyVOQSDOLBTAWOMI-UHFFFAOYSA-N
XLogP8.95
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.25
LogP ≤ 58.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]disulfanyl]phenyl]butanamide
CID 11828951
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(3-chloro-2-hydroxy-5-isothiocyanato-4-methylphenyl)butanamide
CID 21426824
(2S)-N-(3-amino-4-chlorophenyl)-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide
CID 92846699
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(1H-1,2,4-triazol-5-yl)butanamide
CID 58676311
2-(1-benzyl-5-ethoxy-2,4-dioxopyrrolidin-3-yl)-N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-3-oxopentanamide
CID 22085941
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-(2-fluorobutanoylamino)-3-hydroxyphenyl]butanamide
CID 101292228
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-hydroxy-4-(methanesulfonamido)phenyl]butanamide
CID 101307852
N-[4-acetamido-5-chloro-2-hydroxy-3-(2,2,3,3,3-pentafluoropropanoylamino)phenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide
CID 102370757
2-(1-benzyl-3-oxido-5-oxo-2-phenyltriazolidin-4-yl)-N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-3-oxopentanamide
CID 88694689
N-[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-4-hydroxyphenyl]-5-fluoropentanamide
CID 101292275
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-phenylpropanamide
CID 57085661
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-chlorophenyl)-N-hydroxybutanamide
CID 57239890

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-3-chloro-2-methyl-4-phenylmethoxyphenoxy]acetate?
The IUPAC name of methyl 2-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-3-chloro-2-methyl-4-phenylmethoxyphenoxy]acetate (CID 102438409) is methyl 2-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-3-chloro-2-methyl-4-phenylmethoxyphenoxy]acetate.
What is the SMILES notation for methyl 2-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-3-chloro-2-methyl-4-phenylmethoxyphenoxy]acetate?
The canonical SMILES for methyl 2-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-3-chloro-2-methyl-4-phenylmethoxyphenoxy]acetate is CCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1cc(OCC(=O)OC)c(C)c(Cl)c1OCc1ccccc1.
What is the InChIKey of methyl 2-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-3-chloro-2-methyl-4-phenylmethoxyphenoxy]acetate?
The InChIKey is VOQSDOLBTAWOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48ClNO6/c1-10-29(45-30-19-18-26(36(5,6)11-2)20-27(30)37(7,8)12-3)35(41)39-28-21-31(43-23-32(40)42-9)24(4)33(38)34(28)44-22-25-16-14-13-15-17-25/h13-21,29H,10-12,22-23H2,1-9H3,(H,39,41).
What are the key properties of methyl 2-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-3-chloro-2-methyl-4-phenylmethoxyphenoxy]acetate?
methyl 2-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-3-chloro-2-methyl-4-phenylmethoxyphenoxy]acetate has a molecular weight of 638.25 g/mol, XLogP of 8.95, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-3-chloro-2-methyl-4-phenylmethoxyphenoxy]acetate is sourced from PubChem (CID 102438409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).