heptyl 4-[(E)-3-(4-hexoxyphenoxy)-3-oxoprop-1-enyl]benzoate

C29H38O5 — CID 173161697

IUPACheptyl 4-[(E)-3-(4-hexoxyphenoxy)-3-oxoprop-1-enyl]benzoate
SMILESCCCCCCCOC(=O)c1ccc(/C=C/C(=O)Oc2ccc(OCCCCCC)cc2)cc1
InChIInChI=1S/C29H38O5/c1-3-5-7-9-11-23-33-29(31)25-15-12-24(13-16-25)14-21-28(30)34-27-19-17-26(18-20-27)32-22-10-8-6-4-2/h12-21H,3-11,22-23H2,1-2H3/b21-14+
InChIKeyVPMFPOZYCYENHS-KGENOOAVSA-N
MW466.62 g/mol
LogP7.39
Rot. Bonds16

About heptyl 4-[(E)-3-(4-hexoxyphenoxy)-3-oxoprop-1-enyl]benzoate

heptyl 4-[(E)-3-(4-hexoxyphenoxy)-3-oxoprop-1-enyl]benzoate (PubChem CID 173161697) has the molecular formula C29H38O5 and a molecular weight of 466.62 g/mol. Its IUPAC name is heptyl 4-[(E)-3-(4-hexoxyphenoxy)-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Nameheptyl 4-[(E)-3-(4-hexoxyphenoxy)-3-oxoprop-1-enyl]benzoate
PubChem CID173161697
Molecular FormulaC29H38O5
Molecular Weight466.62 g/mol
Exact Mass466.27
IUPAC Nameheptyl 4-[(E)-3-(4-hexoxyphenoxy)-3-oxoprop-1-enyl]benzoate
SMILESCCCCCCCOC(=O)c1ccc(/C=C/C(=O)Oc2ccc(OCCCCCC)cc2)cc1
InChIInChI=1S/C29H38O5/c1-3-5-7-9-11-23-33-29(31)25-15-12-24(13-16-25)14-21-28(30)34-27-19-17-26(18-20-27)32-22-10-8-6-4-2/h12-21H,3-11,22-23H2,1-2H3/b21-14+
InChIKeyVPMFPOZYCYENHS-KGENOOAVSA-N
XLogP7.39
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.62
LogP ≤ 57.39
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

undecyl 4-[3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoate
CID 91550878
2-chloroethyl 4-[(E)-3-(4-decoxyphenyl)prop-2-enoyl]oxybenzoate
CID 101442558
8-[4-[(E)-3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoyl]oxyoctyl 3,5-diaminobenzoate
CID 68529989
11-[4-[3-oxo-3-(4-pentoxyphenoxy)prop-1-enyl]phenoxy]undecyl 3,5-diaminobenzoate
CID 68530316
7-[4-[3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]heptyl 3,5-diaminobenzoate
CID 68527185
(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate
CID 91291919
(4-acetylphenyl) (E)-3-(4-heptoxyphenyl)prop-2-enoate
CID 43833921
[4-[(E)-3-(4-heptoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate
CID 132513116
[4-[3-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxyphenyl]-3-oxopropanoyl]phenyl] (E)-3-(4-octoxyphenyl)prop-2-enoate
CID 139908369
(4-chlorophenyl)methyl 4-[(E)-3-(4-hexoxyphenyl)prop-2-enoyl]oxybenzoate
CID 132561723
[4-(3-hexoxy-3-oxoprop-1-enyl)phenyl] 4-(5,5,5-trifluoropentoxy)benzoate
CID 91482458
11-[4-[(E)-3-oxo-3-(6-pentoxynaphthalen-2-yl)oxyprop-1-enyl]phenoxy]undecyl 3,5-diaminobenzoate
CID 68524985

Frequently Asked Questions

What is the IUPAC name of heptyl 4-[(E)-3-(4-hexoxyphenoxy)-3-oxoprop-1-enyl]benzoate?
The IUPAC name of heptyl 4-[(E)-3-(4-hexoxyphenoxy)-3-oxoprop-1-enyl]benzoate (CID 173161697) is heptyl 4-[(E)-3-(4-hexoxyphenoxy)-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for heptyl 4-[(E)-3-(4-hexoxyphenoxy)-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for heptyl 4-[(E)-3-(4-hexoxyphenoxy)-3-oxoprop-1-enyl]benzoate is CCCCCCCOC(=O)c1ccc(/C=C/C(=O)Oc2ccc(OCCCCCC)cc2)cc1.
What is the InChIKey of heptyl 4-[(E)-3-(4-hexoxyphenoxy)-3-oxoprop-1-enyl]benzoate?
The InChIKey is VPMFPOZYCYENHS-KGENOOAVSA-N. The full InChI is InChI=1S/C29H38O5/c1-3-5-7-9-11-23-33-29(31)25-15-12-24(13-16-25)14-21-28(30)34-27-19-17-26(18-20-27)32-22-10-8-6-4-2/h12-21H,3-11,22-23H2,1-2H3/b21-14+.
What are the key properties of heptyl 4-[(E)-3-(4-hexoxyphenoxy)-3-oxoprop-1-enyl]benzoate?
heptyl 4-[(E)-3-(4-hexoxyphenoxy)-3-oxoprop-1-enyl]benzoate has a molecular weight of 466.62 g/mol, XLogP of 7.39, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 4-[(E)-3-(4-hexoxyphenoxy)-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 173161697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).