(4-acetylphenyl) (E)-3-(4-heptoxyphenyl)prop-2-enoate

C24H28O4 — CID 43833921

IUPAC(4-acetylphenyl) (E)-3-(4-heptoxyphenyl)prop-2-enoate
SMILESCCCCCCCOc1ccc(/C=C/C(=O)Oc2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C24H28O4/c1-3-4-5-6-7-18-27-22-13-8-20(9-14-22)10-17-24(26)28-23-15-11-21(12-16-23)19(2)25/h8-17H,3-7,18H2,1-2H3/b17-10+
InChIKeyYSEQZESEPFEBQD-LICLKQGHSA-N
MW380.48 g/mol
LogP5.86
Rot. Bonds11

About (4-acetylphenyl) (E)-3-(4-heptoxyphenyl)prop-2-enoate

(4-acetylphenyl) (E)-3-(4-heptoxyphenyl)prop-2-enoate (PubChem CID 43833921) has the molecular formula C24H28O4 and a molecular weight of 380.48 g/mol. Its IUPAC name is (4-acetylphenyl) (E)-3-(4-heptoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-acetylphenyl) (E)-3-(4-heptoxyphenyl)prop-2-enoate
PubChem CID43833921
Molecular FormulaC24H28O4
Molecular Weight380.48 g/mol
Exact Mass380.20
IUPAC Name(4-acetylphenyl) (E)-3-(4-heptoxyphenyl)prop-2-enoate
SMILESCCCCCCCOc1ccc(/C=C/C(=O)Oc2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C24H28O4/c1-3-4-5-6-7-18-27-22-13-8-20(9-14-22)10-17-24(26)28-23-15-11-21(12-16-23)19(2)25/h8-17H,3-7,18H2,1-2H3/b17-10+
InChIKeyYSEQZESEPFEBQD-LICLKQGHSA-N
XLogP5.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.48
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate
CID 91291919
[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
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-prop-2-enoyloxyphenyl) (E)-3-(4-hexoxyphenyl)prop-2-enoate
CID 59668527
(6-pentoxynaphthalen-2-yl) 3-(4-octoxyphenyl)prop-2-enoate
CID 91155097
2-chloroethyl 4-[(E)-3-(4-decoxyphenyl)prop-2-enoyl]oxybenzoate
CID 101442558
[4-[(E)-2-[3-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]oxyphenyl]ethenyl]phenyl] 4-dodecoxybenzoate
CID 102149220
methyl 3-(4-hexoxyphenyl)prop-2-enoate
CID 54420743
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
bis(4-hexoxyphenyl) (E)-but-2-enedioate
CID 21029008

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) (E)-3-(4-heptoxyphenyl)prop-2-enoate?
The IUPAC name of (4-acetylphenyl) (E)-3-(4-heptoxyphenyl)prop-2-enoate (CID 43833921) is (4-acetylphenyl) (E)-3-(4-heptoxyphenyl)prop-2-enoate.
What is the SMILES notation for (4-acetylphenyl) (E)-3-(4-heptoxyphenyl)prop-2-enoate?
The canonical SMILES for (4-acetylphenyl) (E)-3-(4-heptoxyphenyl)prop-2-enoate is CCCCCCCOc1ccc(/C=C/C(=O)Oc2ccc(C(C)=O)cc2)cc1.
What is the InChIKey of (4-acetylphenyl) (E)-3-(4-heptoxyphenyl)prop-2-enoate?
The InChIKey is YSEQZESEPFEBQD-LICLKQGHSA-N. The full InChI is InChI=1S/C24H28O4/c1-3-4-5-6-7-18-27-22-13-8-20(9-14-22)10-17-24(26)28-23-15-11-21(12-16-23)19(2)25/h8-17H,3-7,18H2,1-2H3/b17-10+.
What are the key properties of (4-acetylphenyl) (E)-3-(4-heptoxyphenyl)prop-2-enoate?
(4-acetylphenyl) (E)-3-(4-heptoxyphenyl)prop-2-enoate has a molecular weight of 380.48 g/mol, XLogP of 5.86, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) (E)-3-(4-heptoxyphenyl)prop-2-enoate is sourced from PubChem (CID 43833921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).