[4-[(E)-3-(4-heptoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate

C49H68O5 — CID 132513116

IUPAC[4-[(E)-3-(4-heptoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(/C=C/C(=O)Oc2ccc(C(=O)/C=C/c3ccc(OCCCCCCC)cc3)cc2)cc1
InChIInChI=1S/C49H68O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-41-53-46-34-26-43(27-35-46)29-39-49(51)54-47-36-30-44(31-37-47)48(50)38-28-42-24-32-45(33-25-42)52-40-22-20-8-6-4-2/h24-39H,3-23,40-41H2,1-2H3/b38-28+,39-29+
InChIKeyPWFTWJSIIMTSOU-IRKUSUMASA-N
MW737.08 g/mol
LogP14.19
Rot. Bonds31

About [4-[(E)-3-(4-heptoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate

[4-[(E)-3-(4-heptoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate (PubChem CID 132513116) has the molecular formula C49H68O5 and a molecular weight of 737.08 g/mol. Its IUPAC name is [4-[(E)-3-(4-heptoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[(E)-3-(4-heptoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate
PubChem CID132513116
Molecular FormulaC49H68O5
Molecular Weight737.08 g/mol
Exact Mass736.51
IUPAC Name[4-[(E)-3-(4-heptoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(/C=C/C(=O)Oc2ccc(C(=O)/C=C/c3ccc(OCCCCCCC)cc3)cc2)cc1
InChIInChI=1S/C49H68O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-41-53-46-34-26-43(27-35-46)29-39-49(51)54-47-36-30-44(31-37-47)48(50)38-28-42-24-32-45(33-25-42)52-40-22-20-8-6-4-2/h24-39H,3-23,40-41H2,1-2H3/b38-28+,39-29+
InChIKeyPWFTWJSIIMTSOU-IRKUSUMASA-N
XLogP14.19
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds31
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.08
LogP ≤ 514.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]phenyl] 4-tetradecoxybenzoate
CID 177385649
(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate
CID 91291919
(4-acetylphenyl) (E)-3-(4-heptoxyphenyl)prop-2-enoate
CID 43833921
[4-[3-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxyphenyl]-3-oxopropanoyl]phenyl] (E)-3-(4-octoxyphenyl)prop-2-enoate
CID 139908369
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
undecyl 4-[3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoate
CID 91550878
heptyl 4-[(E)-3-(4-hexoxyphenoxy)-3-oxoprop-1-enyl]benzoate
CID 173161697
(E)-3-[4-(3-bromopropoxy)phenyl]-1-(4-hexadecoxyphenyl)prop-2-en-1-one
CID 101163513
1-(4-aminophenyl)-3-(4-octoxyphenyl)prop-2-en-1-one
CID 54348512
1-(4-chlorophenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one
CID 139681232

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(4-heptoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate?
The IUPAC name of [4-[(E)-3-(4-heptoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate (CID 132513116) is [4-[(E)-3-(4-heptoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate.
What is the SMILES notation for [4-[(E)-3-(4-heptoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate?
The canonical SMILES for [4-[(E)-3-(4-heptoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate is CCCCCCCCCCCCCCCCCCOc1ccc(/C=C/C(=O)Oc2ccc(C(=O)/C=C/c3ccc(OCCCCCCC)cc3)cc2)cc1.
What is the InChIKey of [4-[(E)-3-(4-heptoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate?
The InChIKey is PWFTWJSIIMTSOU-IRKUSUMASA-N. The full InChI is InChI=1S/C49H68O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-41-53-46-34-26-43(27-35-46)29-39-49(51)54-47-36-30-44(31-37-47)48(50)38-28-42-24-32-45(33-25-42)52-40-22-20-8-6-4-2/h24-39H,3-23,40-41H2,1-2H3/b38-28+,39-29+.
What are the key properties of [4-[(E)-3-(4-heptoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate?
[4-[(E)-3-(4-heptoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate has a molecular weight of 737.08 g/mol, XLogP of 14.19, 31 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(4-heptoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate is sourced from PubChem (CID 132513116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).