(E)-3-(4-octadecoxyphenyl)prop-2-enoyl chloride

C27H43ClO2 — CID 11059159

IUPAC(E)-3-(4-octadecoxyphenyl)prop-2-enoyl chloride
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(/C=C/C(=O)Cl)cc1
InChIInChI=1S/C27H43ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-30-26-21-18-25(19-22-26)20-23-27(28)29/h18-23H,2-17,24H2,1H3/b23-20+
InChIKeyVNLZLFQIUDEWOF-BSYVCWPDSA-N
MW435.09 g/mol
LogP9.11
Rot. Bonds20

About (E)-3-(4-octadecoxyphenyl)prop-2-enoyl chloride

(E)-3-(4-octadecoxyphenyl)prop-2-enoyl chloride (PubChem CID 11059159) has the molecular formula C27H43ClO2 and a molecular weight of 435.09 g/mol. Its IUPAC name is (E)-3-(4-octadecoxyphenyl)prop-2-enoyl chloride.

Molecular Properties

Compound Name(E)-3-(4-octadecoxyphenyl)prop-2-enoyl chloride
PubChem CID11059159
Molecular FormulaC27H43ClO2
Molecular Weight435.09 g/mol
Exact Mass434.30
IUPAC Name(E)-3-(4-octadecoxyphenyl)prop-2-enoyl chloride
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(/C=C/C(=O)Cl)cc1
InChIInChI=1S/C27H43ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-30-26-21-18-25(19-22-26)20-23-27(28)29/h18-23H,2-17,24H2,1H3/b23-20+
InChIKeyVNLZLFQIUDEWOF-BSYVCWPDSA-N
XLogP9.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.09
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
(E)-3-[4-[2-[4-[(E)-3-chloro-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoyl chloride
CID 102169357
methyl 3-(4-hexoxyphenyl)prop-2-enoate
CID 54420743
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate
CID 91291919
2-chloroethyl (E)-3-(4-tetradecoxyphenyl)prop-2-enoate
CID 12637001
4-(4-butoxyphenyl)but-3-en-2-one
CID 2772143
1-(4-chlorophenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one
CID 139681232
(6-pentoxynaphthalen-2-yl) 3-(4-octoxyphenyl)prop-2-enoate
CID 91155097
3-[4-(2-hexoxyethoxy)phenyl]prop-2-enoic acid
CID 76908990
[4-[3-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxyphenyl]-3-oxopropanoyl]phenyl] (E)-3-(4-octoxyphenyl)prop-2-enoate
CID 139908369
(4-prop-2-enoyloxyphenyl) (E)-3-(4-hexoxyphenyl)prop-2-enoate
CID 59668527

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-octadecoxyphenyl)prop-2-enoyl chloride?
The IUPAC name of (E)-3-(4-octadecoxyphenyl)prop-2-enoyl chloride (CID 11059159) is (E)-3-(4-octadecoxyphenyl)prop-2-enoyl chloride.
What is the SMILES notation for (E)-3-(4-octadecoxyphenyl)prop-2-enoyl chloride?
The canonical SMILES for (E)-3-(4-octadecoxyphenyl)prop-2-enoyl chloride is CCCCCCCCCCCCCCCCCCOc1ccc(/C=C/C(=O)Cl)cc1.
What is the InChIKey of (E)-3-(4-octadecoxyphenyl)prop-2-enoyl chloride?
The InChIKey is VNLZLFQIUDEWOF-BSYVCWPDSA-N. The full InChI is InChI=1S/C27H43ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-30-26-21-18-25(19-22-26)20-23-27(28)29/h18-23H,2-17,24H2,1H3/b23-20+.
What are the key properties of (E)-3-(4-octadecoxyphenyl)prop-2-enoyl chloride?
(E)-3-(4-octadecoxyphenyl)prop-2-enoyl chloride has a molecular weight of 435.09 g/mol, XLogP of 9.11, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-octadecoxyphenyl)prop-2-enoyl chloride is sourced from PubChem (CID 11059159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).