[4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl] 4-tetradecoxybenzoate

C37H46O5 — CID 122226077

IUPAC[4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl] 4-tetradecoxybenzoate
SMILESCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(/C=C/C(=O)OCc3ccccc3)cc2)cc1
InChIInChI=1S/C37H46O5/c1-2-3-4-5-6-7-8-9-10-11-12-16-29-40-34-26-22-33(23-27-34)37(39)42-35-24-19-31(20-25-35)21-28-36(38)41-30-32-17-14-13-15-18-32/h13-15,17-28H,2-12,16,29-30H2,1H3/b28-21+
InChIKeyZBVAOHPRDHLRBS-SGWCAAJKSA-N
MW570.77 g/mol
LogP9.74
Rot. Bonds20

About [4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl] 4-tetradecoxybenzoate

[4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl] 4-tetradecoxybenzoate (PubChem CID 122226077) has the molecular formula C37H46O5 and a molecular weight of 570.77 g/mol. Its IUPAC name is [4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl] 4-tetradecoxybenzoate.

Molecular Properties

Compound Name[4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl] 4-tetradecoxybenzoate
PubChem CID122226077
Molecular FormulaC37H46O5
Molecular Weight570.77 g/mol
Exact Mass570.33
IUPAC Name[4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl] 4-tetradecoxybenzoate
SMILESCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(/C=C/C(=O)OCc3ccccc3)cc2)cc1
InChIInChI=1S/C37H46O5/c1-2-3-4-5-6-7-8-9-10-11-12-16-29-40-34-26-22-33(23-27-34)37(39)42-35-24-19-31(20-25-35)21-28-36(38)41-30-32-17-14-13-15-18-32/h13-15,17-28H,2-12,16,29-30H2,1H3/b28-21+
InChIKeyZBVAOHPRDHLRBS-SGWCAAJKSA-N
XLogP9.74
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.77
LogP ≤ 59.74
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

[4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl] 4-ethoxybenzoate
CID 122226068
(4-chlorophenyl)methyl 4-[(E)-3-(4-hexoxyphenyl)prop-2-enoyl]oxybenzoate
CID 132561723
(4-phenylmethoxycarbonylphenyl) 4-(4-octoxyphenyl)benzoate
CID 15468088
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
[4-(3-hexoxy-3-oxoprop-1-enyl)phenyl] 4-(5,5,5-trifluoropentoxy)benzoate
CID 91482458
[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]phenyl] 4-tetradecoxybenzoate
CID 177385649
[4-[(E)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-hexoxybenzoate
CID 70290865
[4-[(E)-2-[3-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]oxyphenyl]ethenyl]phenyl] 4-dodecoxybenzoate
CID 102149220
[4-[3-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxyphenyl]-3-oxopropanoyl]phenyl] (E)-3-(4-octoxyphenyl)prop-2-enoate
CID 139908369
2-chloroethyl 4-[(E)-3-(4-decoxyphenyl)prop-2-enoyl]oxybenzoate
CID 101442558
(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate
CID 91291919

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl] 4-tetradecoxybenzoate?
The IUPAC name of [4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl] 4-tetradecoxybenzoate (CID 122226077) is [4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl] 4-tetradecoxybenzoate.
What is the SMILES notation for [4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl] 4-tetradecoxybenzoate?
The canonical SMILES for [4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl] 4-tetradecoxybenzoate is CCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(/C=C/C(=O)OCc3ccccc3)cc2)cc1.
What is the InChIKey of [4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl] 4-tetradecoxybenzoate?
The InChIKey is ZBVAOHPRDHLRBS-SGWCAAJKSA-N. The full InChI is InChI=1S/C37H46O5/c1-2-3-4-5-6-7-8-9-10-11-12-16-29-40-34-26-22-33(23-27-34)37(39)42-35-24-19-31(20-25-35)21-28-36(38)41-30-32-17-14-13-15-18-32/h13-15,17-28H,2-12,16,29-30H2,1H3/b28-21+.
What are the key properties of [4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl] 4-tetradecoxybenzoate?
[4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl] 4-tetradecoxybenzoate has a molecular weight of 570.77 g/mol, XLogP of 9.74, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl] 4-tetradecoxybenzoate is sourced from PubChem (CID 122226077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).