[4-[(E)-3-(2-cyanoethoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-[8-(2-methylbutanoyloxy)octoxy]benzoate

C33H41NO8 — CID 122480256

IUPAC[4-[(E)-3-(2-cyanoethoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-[8-(2-methylbutanoyloxy)octoxy]benzoate
SMILESCCC(C)C(=O)OCCCCCCCCOc1ccc(C(=O)Oc2ccc(/C=C/C(=O)OCCC#N)cc2OC)cc1
InChIInChI=1S/C33H41NO8/c1-4-25(2)32(36)41-22-10-8-6-5-7-9-21-39-28-16-14-27(15-17-28)33(37)42-29-18-12-26(24-30(29)38-3)13-19-31(35)40-23-11-20-34/h12-19,24-25H,4-11,21-23H2,1-3H3/b19-13+
InChIKeySYJCKVKGFXTUAN-CPNJWEJPSA-N
MW579.69 g/mol
LogP6.69
Rot. Bonds19

About [4-[(E)-3-(2-cyanoethoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-[8-(2-methylbutanoyloxy)octoxy]benzoate

[4-[(E)-3-(2-cyanoethoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-[8-(2-methylbutanoyloxy)octoxy]benzoate (PubChem CID 122480256) has the molecular formula C33H41NO8 and a molecular weight of 579.69 g/mol. Its IUPAC name is [4-[(E)-3-(2-cyanoethoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-[8-(2-methylbutanoyloxy)octoxy]benzoate.

Molecular Properties

Compound Name[4-[(E)-3-(2-cyanoethoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-[8-(2-methylbutanoyloxy)octoxy]benzoate
PubChem CID122480256
Molecular FormulaC33H41NO8
Molecular Weight579.69 g/mol
Exact Mass579.28
IUPAC Name[4-[(E)-3-(2-cyanoethoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-[8-(2-methylbutanoyloxy)octoxy]benzoate
SMILESCCC(C)C(=O)OCCCCCCCCOc1ccc(C(=O)Oc2ccc(/C=C/C(=O)OCCC#N)cc2OC)cc1
InChIInChI=1S/C33H41NO8/c1-4-25(2)32(36)41-22-10-8-6-5-7-9-21-39-28-16-14-27(15-17-28)33(37)42-29-18-12-26(24-30(29)38-3)13-19-31(35)40-23-11-20-34/h12-19,24-25H,4-11,21-23H2,1-3H3/b19-13+
InChIKeySYJCKVKGFXTUAN-CPNJWEJPSA-N
XLogP6.69
TPSA121.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.69
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 4-[6-(2,2-dimethylbutanoyloxy)hexoxy]benzoate
CID 54378502
[2-methoxy-4-(3-oxo-3-prop-2-ynoxyprop-1-enyl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 123830023
[4-[(E)-3-[2-(dimethylamino)ethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 90137799
3-cyanopropyl 3-[4-(6-hydroxyhexoxy)-3-methoxyphenyl]prop-2-enoate
CID 123772675
6-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenoxy]hexyl 2-methylbutanoate
CID 153465431
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[9-(2-tert-butyl-2,3,3-trimethylbutanoyl)oxynonoxy]benzoate
CID 146228651
[4-[(E)-3-(8-hydroxyoctoxy)-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate
CID 86732655
[4-[5-[4-(3-butoxy-3-oxoprop-1-enyl)phenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate
CID 76574853
[4-[3-[8-(2-methylprop-2-enoyloxy)octoxy]-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate
CID 123840848
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-[8-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxyoctoxy]benzoate
CID 164762096
[2-methoxy-4-[(E)-3-oxo-3-(6-trichlorosilylhexoxy)prop-1-enyl]phenyl] 3,4-dimethoxybenzoate
CID 140988184
[2-methoxy-4-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]phenyl] 4-[6-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyhexoxy]benzoate
CID 146600292

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(2-cyanoethoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-[8-(2-methylbutanoyloxy)octoxy]benzoate?
The IUPAC name of [4-[(E)-3-(2-cyanoethoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-[8-(2-methylbutanoyloxy)octoxy]benzoate (CID 122480256) is [4-[(E)-3-(2-cyanoethoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-[8-(2-methylbutanoyloxy)octoxy]benzoate.
What is the SMILES notation for [4-[(E)-3-(2-cyanoethoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-[8-(2-methylbutanoyloxy)octoxy]benzoate?
The canonical SMILES for [4-[(E)-3-(2-cyanoethoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-[8-(2-methylbutanoyloxy)octoxy]benzoate is CCC(C)C(=O)OCCCCCCCCOc1ccc(C(=O)Oc2ccc(/C=C/C(=O)OCCC#N)cc2OC)cc1.
What is the InChIKey of [4-[(E)-3-(2-cyanoethoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-[8-(2-methylbutanoyloxy)octoxy]benzoate?
The InChIKey is SYJCKVKGFXTUAN-CPNJWEJPSA-N. The full InChI is InChI=1S/C33H41NO8/c1-4-25(2)32(36)41-22-10-8-6-5-7-9-21-39-28-16-14-27(15-17-28)33(37)42-29-18-12-26(24-30(29)38-3)13-19-31(35)40-23-11-20-34/h12-19,24-25H,4-11,21-23H2,1-3H3/b19-13+.
What are the key properties of [4-[(E)-3-(2-cyanoethoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-[8-(2-methylbutanoyloxy)octoxy]benzoate?
[4-[(E)-3-(2-cyanoethoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-[8-(2-methylbutanoyloxy)octoxy]benzoate has a molecular weight of 579.69 g/mol, XLogP of 6.69, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(2-cyanoethoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-[8-(2-methylbutanoyloxy)octoxy]benzoate is sourced from PubChem (CID 122480256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).