[4-[(E)-3-(4-cyanophenyl)-3-oxoprop-1-enyl]phenyl] 3,4,5-tris-decoxybenzoate

C53H75NO6 — CID 102404541

IUPAC[4-[(E)-3-(4-cyanophenyl)-3-oxoprop-1-enyl]phenyl] 3,4,5-tris-decoxybenzoate
SMILESCCCCCCCCCCOc1cc(C(=O)Oc2ccc(/C=C/C(=O)c3ccc(C#N)cc3)cc2)cc(OCCCCCCCCCC)c1OCCCCCCCCCC
InChIInChI=1S/C53H75NO6/c1-4-7-10-13-16-19-22-25-38-57-50-41-47(53(56)60-48-35-30-44(31-36-48)32-37-49(55)46-33-28-45(43-54)29-34-46)42-51(58-39-26-23-20-17-14-11-8-5-2)52(50)59-40-27-24-21-18-15-12-9-6-3/h28-37,41-42H,4-27,38-40H2,1-3H3/b37-32+
InChIKeyHOAHROCDZZDTCS-BQNXFWFHSA-N
MW822.18 g/mol
LogP15.23
Rot. Bonds35

About [4-[(E)-3-(4-cyanophenyl)-3-oxoprop-1-enyl]phenyl] 3,4,5-tris-decoxybenzoate

[4-[(E)-3-(4-cyanophenyl)-3-oxoprop-1-enyl]phenyl] 3,4,5-tris-decoxybenzoate (PubChem CID 102404541) has the molecular formula C53H75NO6 and a molecular weight of 822.18 g/mol. Its IUPAC name is [4-[(E)-3-(4-cyanophenyl)-3-oxoprop-1-enyl]phenyl] 3,4,5-tris-decoxybenzoate.

Molecular Properties

Compound Name[4-[(E)-3-(4-cyanophenyl)-3-oxoprop-1-enyl]phenyl] 3,4,5-tris-decoxybenzoate
PubChem CID102404541
Molecular FormulaC53H75NO6
Molecular Weight822.18 g/mol
Exact Mass821.56
IUPAC Name[4-[(E)-3-(4-cyanophenyl)-3-oxoprop-1-enyl]phenyl] 3,4,5-tris-decoxybenzoate
SMILESCCCCCCCCCCOc1cc(C(=O)Oc2ccc(/C=C/C(=O)c3ccc(C#N)cc3)cc2)cc(OCCCCCCCCCC)c1OCCCCCCCCCC
InChIInChI=1S/C53H75NO6/c1-4-7-10-13-16-19-22-25-38-57-50-41-47(53(56)60-48-35-30-44(31-36-48)32-37-49(55)46-33-28-45(43-54)29-34-46)42-51(58-39-26-23-20-17-14-11-8-5-2)52(50)59-40-27-24-21-18-15-12-9-6-3/h28-37,41-42H,4-27,38-40H2,1-3H3/b37-32+
InChIKeyHOAHROCDZZDTCS-BQNXFWFHSA-N
XLogP15.23
TPSA94.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds35
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.18
LogP ≤ 515.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]phenyl] 4-tetradecoxybenzoate
CID 177385649
[4-(4-cyanophenoxy)carbonylphenyl] 4-hexadecoxybenzoate
CID 122231894
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
[4-[(E)-3-(4-heptoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate
CID 132513116
[4-(4-cyanophenyl)phenyl] 3,4-dihexoxybenzoate
CID 102384256
[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 4-heptoxybenzoate
CID 102109066
[4-[4-[4-[4-(3,4,5-tridodecoxybenzoyl)oxyphenyl]phenoxy]carbonylphenyl]phenyl] 3,4,5-tridodecoxybenzoate
CID 101268924
4-(3,4,5-trioctoxybenzoyl)oxybenzoic acid
CID 102424803
[4-(4-cyanophenoxy)carbonylphenyl] 3-chloro-4-tetradecoxybenzoate
CID 122231905
[4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate
CID 86118969
4-[3-(4-hexoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 71347268
3-(4-methylphenyl)-1-(4-octadecoxyphenyl)prop-2-en-1-one
CID 70379262

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(4-cyanophenyl)-3-oxoprop-1-enyl]phenyl] 3,4,5-tris-decoxybenzoate?
The IUPAC name of [4-[(E)-3-(4-cyanophenyl)-3-oxoprop-1-enyl]phenyl] 3,4,5-tris-decoxybenzoate (CID 102404541) is [4-[(E)-3-(4-cyanophenyl)-3-oxoprop-1-enyl]phenyl] 3,4,5-tris-decoxybenzoate.
What is the SMILES notation for [4-[(E)-3-(4-cyanophenyl)-3-oxoprop-1-enyl]phenyl] 3,4,5-tris-decoxybenzoate?
The canonical SMILES for [4-[(E)-3-(4-cyanophenyl)-3-oxoprop-1-enyl]phenyl] 3,4,5-tris-decoxybenzoate is CCCCCCCCCCOc1cc(C(=O)Oc2ccc(/C=C/C(=O)c3ccc(C#N)cc3)cc2)cc(OCCCCCCCCCC)c1OCCCCCCCCCC.
What is the InChIKey of [4-[(E)-3-(4-cyanophenyl)-3-oxoprop-1-enyl]phenyl] 3,4,5-tris-decoxybenzoate?
The InChIKey is HOAHROCDZZDTCS-BQNXFWFHSA-N. The full InChI is InChI=1S/C53H75NO6/c1-4-7-10-13-16-19-22-25-38-57-50-41-47(53(56)60-48-35-30-44(31-36-48)32-37-49(55)46-33-28-45(43-54)29-34-46)42-51(58-39-26-23-20-17-14-11-8-5-2)52(50)59-40-27-24-21-18-15-12-9-6-3/h28-37,41-42H,4-27,38-40H2,1-3H3/b37-32+.
What are the key properties of [4-[(E)-3-(4-cyanophenyl)-3-oxoprop-1-enyl]phenyl] 3,4,5-tris-decoxybenzoate?
[4-[(E)-3-(4-cyanophenyl)-3-oxoprop-1-enyl]phenyl] 3,4,5-tris-decoxybenzoate has a molecular weight of 822.18 g/mol, XLogP of 15.23, 35 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(4-cyanophenyl)-3-oxoprop-1-enyl]phenyl] 3,4,5-tris-decoxybenzoate is sourced from PubChem (CID 102404541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).