2-chloroethyl 4-[(E)-3-(4-decoxyphenyl)prop-2-enoyl]oxybenzoate

C28H35ClO5 — CID 101442558

IUPAC2-chloroethyl 4-[(E)-3-(4-decoxyphenyl)prop-2-enoyl]oxybenzoate
SMILESCCCCCCCCCCOc1ccc(/C=C/C(=O)Oc2ccc(C(=O)OCCCl)cc2)cc1
InChIInChI=1S/C28H35ClO5/c1-2-3-4-5-6-7-8-9-21-32-25-15-10-23(11-16-25)12-19-27(30)34-26-17-13-24(14-18-26)28(31)33-22-20-29/h10-19H,2-9,20-22H2,1H3/b19-12+
InChIKeyCIEYTCRULYEVFF-XDHOZWIPSA-N
MW487.04 g/mol
LogP7.22
Rot. Bonds16

About 2-chloroethyl 4-[(E)-3-(4-decoxyphenyl)prop-2-enoyl]oxybenzoate

2-chloroethyl 4-[(E)-3-(4-decoxyphenyl)prop-2-enoyl]oxybenzoate (PubChem CID 101442558) has the molecular formula C28H35ClO5 and a molecular weight of 487.04 g/mol. Its IUPAC name is 2-chloroethyl 4-[(E)-3-(4-decoxyphenyl)prop-2-enoyl]oxybenzoate.

Molecular Properties

Compound Name2-chloroethyl 4-[(E)-3-(4-decoxyphenyl)prop-2-enoyl]oxybenzoate
PubChem CID101442558
Molecular FormulaC28H35ClO5
Molecular Weight487.04 g/mol
Exact Mass486.22
IUPAC Name2-chloroethyl 4-[(E)-3-(4-decoxyphenyl)prop-2-enoyl]oxybenzoate
SMILESCCCCCCCCCCOc1ccc(/C=C/C(=O)Oc2ccc(C(=O)OCCCl)cc2)cc1
InChIInChI=1S/C28H35ClO5/c1-2-3-4-5-6-7-8-9-21-32-25-15-10-23(11-16-25)12-19-27(30)34-26-17-13-24(14-18-26)28(31)33-22-20-29/h10-19H,2-9,20-22H2,1H3/b19-12+
InChIKeyCIEYTCRULYEVFF-XDHOZWIPSA-N
XLogP7.22
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.04
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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
heptyl 4-[(E)-3-(4-hexoxyphenoxy)-3-oxoprop-1-enyl]benzoate
CID 173161697
2-chloroethyl (E)-3-(4-tetradecoxyphenyl)prop-2-enoate
CID 12637001
8-[4-[(E)-3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoyl]oxyoctyl 3,5-diaminobenzoate
CID 68529989
(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate
CID 91291919
(4-chlorophenyl)methyl 4-[(E)-3-(4-hexoxyphenyl)prop-2-enoyl]oxybenzoate
CID 132561723
[4-[(E)-3-(4-heptoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate
CID 132513116
(4-acetylphenyl) (E)-3-(4-heptoxyphenyl)prop-2-enoate
CID 43833921
11-[4-[3-oxo-3-(4-pentoxyphenoxy)prop-1-enyl]phenoxy]undecyl 3,5-diaminobenzoate
CID 68530316
[4-[3-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxyphenyl]-3-oxopropanoyl]phenyl] (E)-3-(4-octoxyphenyl)prop-2-enoate
CID 139908369
7-[4-[3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]heptyl 3,5-diaminobenzoate
CID 68527185
[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]phenyl] 4-tetradecoxybenzoate
CID 177385649

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl 4-[(E)-3-(4-decoxyphenyl)prop-2-enoyl]oxybenzoate?
The IUPAC name of 2-chloroethyl 4-[(E)-3-(4-decoxyphenyl)prop-2-enoyl]oxybenzoate (CID 101442558) is 2-chloroethyl 4-[(E)-3-(4-decoxyphenyl)prop-2-enoyl]oxybenzoate.
What is the SMILES notation for 2-chloroethyl 4-[(E)-3-(4-decoxyphenyl)prop-2-enoyl]oxybenzoate?
The canonical SMILES for 2-chloroethyl 4-[(E)-3-(4-decoxyphenyl)prop-2-enoyl]oxybenzoate is CCCCCCCCCCOc1ccc(/C=C/C(=O)Oc2ccc(C(=O)OCCCl)cc2)cc1.
What is the InChIKey of 2-chloroethyl 4-[(E)-3-(4-decoxyphenyl)prop-2-enoyl]oxybenzoate?
The InChIKey is CIEYTCRULYEVFF-XDHOZWIPSA-N. The full InChI is InChI=1S/C28H35ClO5/c1-2-3-4-5-6-7-8-9-21-32-25-15-10-23(11-16-25)12-19-27(30)34-26-17-13-24(14-18-26)28(31)33-22-20-29/h10-19H,2-9,20-22H2,1H3/b19-12+.
What are the key properties of 2-chloroethyl 4-[(E)-3-(4-decoxyphenyl)prop-2-enoyl]oxybenzoate?
2-chloroethyl 4-[(E)-3-(4-decoxyphenyl)prop-2-enoyl]oxybenzoate has a molecular weight of 487.04 g/mol, XLogP of 7.22, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl 4-[(E)-3-(4-decoxyphenyl)prop-2-enoyl]oxybenzoate is sourced from PubChem (CID 101442558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).