ditert-butyl 2-[(3-methoxycarbonyl-5-phenylmethoxyphenyl)methyl]butanedioate

C28H36O7 — CID 155093715

IUPACditert-butyl 2-[(3-methoxycarbonyl-5-phenylmethoxyphenyl)methyl]butanedioate
SMILESCOC(=O)c1cc(CC(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc(OCc2ccccc2)c1
InChIInChI=1S/C28H36O7/c1-27(2,3)34-24(29)17-22(26(31)35-28(4,5)6)14-20-13-21(25(30)32-7)16-23(15-20)33-18-19-11-9-8-10-12-19/h8-13,15-16,22H,14,17-18H2,1-7H3
InChIKeyJYKWNEYJLCHGKN-UHFFFAOYSA-N
MW484.59 g/mol
LogP5.28
Rot. Bonds9

About ditert-butyl 2-[(3-methoxycarbonyl-5-phenylmethoxyphenyl)methyl]butanedioate

ditert-butyl 2-[(3-methoxycarbonyl-5-phenylmethoxyphenyl)methyl]butanedioate (PubChem CID 155093715) has the molecular formula C28H36O7 and a molecular weight of 484.59 g/mol. Its IUPAC name is ditert-butyl 2-[(3-methoxycarbonyl-5-phenylmethoxyphenyl)methyl]butanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[(3-methoxycarbonyl-5-phenylmethoxyphenyl)methyl]butanedioate
PubChem CID155093715
Molecular FormulaC28H36O7
Molecular Weight484.59 g/mol
Exact Mass484.25
IUPAC Nameditert-butyl 2-[(3-methoxycarbonyl-5-phenylmethoxyphenyl)methyl]butanedioate
SMILESCOC(=O)c1cc(CC(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc(OCc2ccccc2)c1
InChIInChI=1S/C28H36O7/c1-27(2,3)34-24(29)17-22(26(31)35-28(4,5)6)14-20-13-21(25(30)32-7)16-23(15-20)33-18-19-11-9-8-10-12-19/h8-13,15-16,22H,14,17-18H2,1-7H3
InChIKeyJYKWNEYJLCHGKN-UHFFFAOYSA-N
XLogP5.28
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.59
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl (2S)-2-benzylbutanedioate
CID 148503318
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
methyl 3-(hydroxymethyl)-5-phenylmethoxybenzoate
CID 24813623
tert-butyl 4-amino-4-oxo-2-[(4-phenylmethoxyphenyl)methyl]butanoate
CID 174406186
ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[[3-phenylmethoxy-5-(2-trimethylsilylethoxycarbonyl)phenyl]methyl]amino]butanedioate
CID 142579077
4-O-tert-butyl 1-O-methyl 2-(4-phenylmethoxyphenyl)butanedioate
CID 131723198
methyl 3-chloro-5-phenylmethoxybenzoate
CID 70086004
methyl 3-[(2S)-butan-2-yl]oxy-5-phenylmethoxybenzoate
CID 59127096
(2S)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 11482453
methyl 3,5-bis[3-(4-phenylmethoxyphenoxy)propoxy]benzoate
CID 54529309
ditert-butyl 2-(2-phenylethyl)butanedioate
CID 57202086
methyl 3-[2-(tert-butylamino)-1-hydroxyethyl]-5-phenylmethoxybenzoate
CID 21440616

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[(3-methoxycarbonyl-5-phenylmethoxyphenyl)methyl]butanedioate?
The IUPAC name of ditert-butyl 2-[(3-methoxycarbonyl-5-phenylmethoxyphenyl)methyl]butanedioate (CID 155093715) is ditert-butyl 2-[(3-methoxycarbonyl-5-phenylmethoxyphenyl)methyl]butanedioate.
What is the SMILES notation for ditert-butyl 2-[(3-methoxycarbonyl-5-phenylmethoxyphenyl)methyl]butanedioate?
The canonical SMILES for ditert-butyl 2-[(3-methoxycarbonyl-5-phenylmethoxyphenyl)methyl]butanedioate is COC(=O)c1cc(CC(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc(OCc2ccccc2)c1.
What is the InChIKey of ditert-butyl 2-[(3-methoxycarbonyl-5-phenylmethoxyphenyl)methyl]butanedioate?
The InChIKey is JYKWNEYJLCHGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O7/c1-27(2,3)34-24(29)17-22(26(31)35-28(4,5)6)14-20-13-21(25(30)32-7)16-23(15-20)33-18-19-11-9-8-10-12-19/h8-13,15-16,22H,14,17-18H2,1-7H3.
What are the key properties of ditert-butyl 2-[(3-methoxycarbonyl-5-phenylmethoxyphenyl)methyl]butanedioate?
ditert-butyl 2-[(3-methoxycarbonyl-5-phenylmethoxyphenyl)methyl]butanedioate has a molecular weight of 484.59 g/mol, XLogP of 5.28, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[(3-methoxycarbonyl-5-phenylmethoxyphenyl)methyl]butanedioate is sourced from PubChem (CID 155093715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).