2-chloroethyl (E)-3-(4-tetradecoxyphenyl)prop-2-enoate

C25H39ClO3 — CID 12637001

IUPAC2-chloroethyl (E)-3-(4-tetradecoxyphenyl)prop-2-enoate
SMILESCCCCCCCCCCCCCCOc1ccc(/C=C/C(=O)OCCCl)cc1
InChIInChI=1S/C25H39ClO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-21-28-24-17-14-23(15-18-24)16-19-25(27)29-22-20-26/h14-19H,2-13,20-22H2,1H3/b19-16+
InChIKeyVFFJBSALEIBPBT-KNTRCKAVSA-N
MW423.04 g/mol
LogP7.56
Rot. Bonds18

About 2-chloroethyl (E)-3-(4-tetradecoxyphenyl)prop-2-enoate

2-chloroethyl (E)-3-(4-tetradecoxyphenyl)prop-2-enoate (PubChem CID 12637001) has the molecular formula C25H39ClO3 and a molecular weight of 423.04 g/mol. Its IUPAC name is 2-chloroethyl (E)-3-(4-tetradecoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name2-chloroethyl (E)-3-(4-tetradecoxyphenyl)prop-2-enoate
PubChem CID12637001
Molecular FormulaC25H39ClO3
Molecular Weight423.04 g/mol
Exact Mass422.26
IUPAC Name2-chloroethyl (E)-3-(4-tetradecoxyphenyl)prop-2-enoate
SMILESCCCCCCCCCCCCCCOc1ccc(/C=C/C(=O)OCCCl)cc1
InChIInChI=1S/C25H39ClO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-21-28-24-17-14-23(15-18-24)16-19-25(27)29-22-20-26/h14-19H,2-13,20-22H2,1H3/b19-16+
InChIKeyVFFJBSALEIBPBT-KNTRCKAVSA-N
XLogP7.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.04
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

2-chloroethyl 4-[(E)-3-(4-decoxyphenyl)prop-2-enoyl]oxybenzoate
CID 101442558
butyl 3-(4-propoxyphenyl)prop-2-enoate
CID 130331854
octadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54159184
methyl 3-(4-hexoxyphenyl)prop-2-enoate
CID 54420743
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate
CID 91291919
2-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate
CID 12637024
6-[4-(3-oxo-3-pentoxyprop-1-enyl)phenoxy]hexyl 2-methylprop-2-enoate
CID 67323026
2-[(E)-3-(4-tetradecoxyphenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate
CID 153307176
6-[4-(3-hexadecoxy-3-oxoprop-1-enyl)phenoxy]hexyl 2-methylprop-2-enoate
CID 67323709
(E)-3-(4-octadecoxyphenyl)prop-2-enoyl chloride
CID 11059159
(6-pentoxynaphthalen-2-yl) 3-(4-octoxyphenyl)prop-2-enoate
CID 91155097

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl (E)-3-(4-tetradecoxyphenyl)prop-2-enoate?
The IUPAC name of 2-chloroethyl (E)-3-(4-tetradecoxyphenyl)prop-2-enoate (CID 12637001) is 2-chloroethyl (E)-3-(4-tetradecoxyphenyl)prop-2-enoate.
What is the SMILES notation for 2-chloroethyl (E)-3-(4-tetradecoxyphenyl)prop-2-enoate?
The canonical SMILES for 2-chloroethyl (E)-3-(4-tetradecoxyphenyl)prop-2-enoate is CCCCCCCCCCCCCCOc1ccc(/C=C/C(=O)OCCCl)cc1.
What is the InChIKey of 2-chloroethyl (E)-3-(4-tetradecoxyphenyl)prop-2-enoate?
The InChIKey is VFFJBSALEIBPBT-KNTRCKAVSA-N. The full InChI is InChI=1S/C25H39ClO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-21-28-24-17-14-23(15-18-24)16-19-25(27)29-22-20-26/h14-19H,2-13,20-22H2,1H3/b19-16+.
What are the key properties of 2-chloroethyl (E)-3-(4-tetradecoxyphenyl)prop-2-enoate?
2-chloroethyl (E)-3-(4-tetradecoxyphenyl)prop-2-enoate has a molecular weight of 423.04 g/mol, XLogP of 7.56, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl (E)-3-(4-tetradecoxyphenyl)prop-2-enoate is sourced from PubChem (CID 12637001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).