3-O-[3-[4-[(E)-3-[3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)phenyl]prop-2-enoyl]phenoxy]propyl] 1-O-methyl propanedioate

C34H46O9 — CID 102030358

IUPAC3-O-[3-[4-[(E)-3-[3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)phenyl]prop-2-enoyl]phenoxy]propyl] 1-O-methyl propanedioate
SMILESCOCCOCOc1c(C(C)(C)C)cc(/C=C/C(=O)c2ccc(OCCCOC(=O)CC(=O)OC)cc2)cc1C(C)(C)C
InChIInChI=1S/C34H46O9/c1-33(2,3)27-20-24(21-28(34(4,5)6)32(27)43-23-40-19-18-38-7)10-15-29(35)25-11-13-26(14-12-25)41-16-9-17-42-31(37)22-30(36)39-8/h10-15,20-21H,9,16-19,22-23H2,1-8H3/b15-10+
InChIKeyJUDNXADWEITYFE-XNTDXEJSSA-N
MW598.73 g/mol
LogP6.05
Rot. Bonds16

About 3-O-[3-[4-[(E)-3-[3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)phenyl]prop-2-enoyl]phenoxy]propyl] 1-O-methyl propanedioate

3-O-[3-[4-[(E)-3-[3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)phenyl]prop-2-enoyl]phenoxy]propyl] 1-O-methyl propanedioate (PubChem CID 102030358) has the molecular formula C34H46O9 and a molecular weight of 598.73 g/mol. Its IUPAC name is 3-O-[3-[4-[(E)-3-[3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)phenyl]prop-2-enoyl]phenoxy]propyl] 1-O-methyl propanedioate.

Molecular Properties

Compound Name3-O-[3-[4-[(E)-3-[3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)phenyl]prop-2-enoyl]phenoxy]propyl] 1-O-methyl propanedioate
PubChem CID102030358
Molecular FormulaC34H46O9
Molecular Weight598.73 g/mol
Exact Mass598.31
IUPAC Name3-O-[3-[4-[(E)-3-[3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)phenyl]prop-2-enoyl]phenoxy]propyl] 1-O-methyl propanedioate
SMILESCOCCOCOc1c(C(C)(C)C)cc(/C=C/C(=O)c2ccc(OCCCOC(=O)CC(=O)OC)cc2)cc1C(C)(C)C
InChIInChI=1S/C34H46O9/c1-33(2,3)27-20-24(21-28(34(4,5)6)32(27)43-23-40-19-18-38-7)10-15-29(35)25-11-13-26(14-12-25)41-16-9-17-42-31(37)22-30(36)39-8/h10-15,20-21H,9,16-19,22-23H2,1-8H3/b15-10+
InChIKeyJUDNXADWEITYFE-XNTDXEJSSA-N
XLogP6.05
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.73
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)benzoate
CID 10020919
4-O-methyl 1-O-[4-[4-[(E)-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-3-oxoprop-1-enyl]phenoxy]butyl] 2-methylidenebutanedioate
CID 154625004
[4-[(E)-3-[3,5-ditert-butyl-2-(2,2-dimethylpropanoyloxymethoxy)-6-methoxyphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate
CID 18178222
(E)-3-(3,4-dimethylphenyl)-1-[4-(2-methoxyethoxy)phenyl]prop-2-en-1-one
CID 52644072
1-O-[3-[4-[(E)-3-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]phenyl]-3-oxoprop-1-enyl]phenoxy]propyl] 4-O-methyl 2-methylidenebutanedioate
CID 147558435
4-O-methyl 1-O-[4-[4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]phenoxy]butyl] 2-methylidenebutanedioate
CID 154624808
(E)-3-(3,5-dimethoxyphenyl)-1-(4-pentoxyphenyl)prop-2-en-1-one
CID 70291591
methyl 2-[4-[(E)-3-(4-ethoxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]acetate
CID 60603886
(E)-3-(4-tert-butylphenyl)-1-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-en-1-one
CID 129017227
methyl 2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
CID 9067372
(Z)-3-[4-[3-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-1-phenylprop-2-en-1-one
CID 92531173
2,2,2-trifluoro-N-[3-[(Z)-3-[4-(2-methoxyethoxy)phenyl]-3-oxoprop-1-enyl]phenyl]acetamide
CID 97433492

Frequently Asked Questions

What is the IUPAC name of 3-O-[3-[4-[(E)-3-[3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)phenyl]prop-2-enoyl]phenoxy]propyl] 1-O-methyl propanedioate?
The IUPAC name of 3-O-[3-[4-[(E)-3-[3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)phenyl]prop-2-enoyl]phenoxy]propyl] 1-O-methyl propanedioate (CID 102030358) is 3-O-[3-[4-[(E)-3-[3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)phenyl]prop-2-enoyl]phenoxy]propyl] 1-O-methyl propanedioate.
What is the SMILES notation for 3-O-[3-[4-[(E)-3-[3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)phenyl]prop-2-enoyl]phenoxy]propyl] 1-O-methyl propanedioate?
The canonical SMILES for 3-O-[3-[4-[(E)-3-[3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)phenyl]prop-2-enoyl]phenoxy]propyl] 1-O-methyl propanedioate is COCCOCOc1c(C(C)(C)C)cc(/C=C/C(=O)c2ccc(OCCCOC(=O)CC(=O)OC)cc2)cc1C(C)(C)C.
What is the InChIKey of 3-O-[3-[4-[(E)-3-[3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)phenyl]prop-2-enoyl]phenoxy]propyl] 1-O-methyl propanedioate?
The InChIKey is JUDNXADWEITYFE-XNTDXEJSSA-N. The full InChI is InChI=1S/C34H46O9/c1-33(2,3)27-20-24(21-28(34(4,5)6)32(27)43-23-40-19-18-38-7)10-15-29(35)25-11-13-26(14-12-25)41-16-9-17-42-31(37)22-30(36)39-8/h10-15,20-21H,9,16-19,22-23H2,1-8H3/b15-10+.
What are the key properties of 3-O-[3-[4-[(E)-3-[3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)phenyl]prop-2-enoyl]phenoxy]propyl] 1-O-methyl propanedioate?
3-O-[3-[4-[(E)-3-[3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)phenyl]prop-2-enoyl]phenoxy]propyl] 1-O-methyl propanedioate has a molecular weight of 598.73 g/mol, XLogP of 6.05, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[3-[4-[(E)-3-[3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)phenyl]prop-2-enoyl]phenoxy]propyl] 1-O-methyl propanedioate is sourced from PubChem (CID 102030358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).