3-(2-hexadecyl-4-hydroxy-3-methoxyphenyl)prop-2-enoyl chloride

C26H41ClO3 — CID 174734976

IUPAC3-(2-hexadecyl-4-hydroxy-3-methoxyphenyl)prop-2-enoyl chloride
SMILESCCCCCCCCCCCCCCCCc1c(C=CC(=O)Cl)ccc(O)c1OC
InChIInChI=1S/C26H41ClO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-22(19-21-25(27)29)18-20-24(28)26(23)30-2/h18-21,28H,3-17H2,1-2H3
InChIKeyWWGJSOQPNCVDLK-UHFFFAOYSA-N
MW437.06 g/mol
LogP8.20
Rot. Bonds18

About 3-(2-hexadecyl-4-hydroxy-3-methoxyphenyl)prop-2-enoyl chloride

3-(2-hexadecyl-4-hydroxy-3-methoxyphenyl)prop-2-enoyl chloride (PubChem CID 174734976) has the molecular formula C26H41ClO3 and a molecular weight of 437.06 g/mol. Its IUPAC name is 3-(2-hexadecyl-4-hydroxy-3-methoxyphenyl)prop-2-enoyl chloride.

Molecular Properties

Compound Name3-(2-hexadecyl-4-hydroxy-3-methoxyphenyl)prop-2-enoyl chloride
PubChem CID174734976
Molecular FormulaC26H41ClO3
Molecular Weight437.06 g/mol
Exact Mass436.27
IUPAC Name3-(2-hexadecyl-4-hydroxy-3-methoxyphenyl)prop-2-enoyl chloride
SMILESCCCCCCCCCCCCCCCCc1c(C=CC(=O)Cl)ccc(O)c1OC
InChIInChI=1S/C26H41ClO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-22(19-21-25(27)29)18-20-24(28)26(23)30-2/h18-21,28H,3-17H2,1-2H3
InChIKeyWWGJSOQPNCVDLK-UHFFFAOYSA-N
XLogP8.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.06
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3-ethyl-2-hexyl-4-methoxyphenyl)prop-2-enoic acid
CID 66719904
3-[4-hydroxy-2-(1-hydroxyhexyl)-3-methoxyphenyl]prop-2-enoic acid
CID 130228804
ethyl 3-(4-hydroxy-2,3-dimethoxyphenyl)prop-2-enoate
CID 174504187
(E)-3-(4-octylphenyl)prop-2-enoyl chloride
CID 88828475
methyl (E)-3-(1-butyl-7-methoxynaphthalen-2-yl)prop-2-enoate
CID 14742785
2,3-dihexylbenzene-1,4-diol
CID 69329716
3-[2-(2,3-dihydroxypropyl)-4-hydroxy-3-methoxyphenyl]prop-2-enoic acid
CID 68861862
5-hydroxy-1-(4-hydroxy-3-methoxy-2-pentylphenyl)octan-3-one
CID 162922446
2-nonyl-3-prop-1-enylphenol
CID 140652201
2-chloro-3-dodecylbenzene-1,4-diol
CID 54013851
(E)-3-(4-octadecoxyphenyl)prop-2-enoyl chloride
CID 11059159
ethyl (E)-3-(3-hydroxy-2-methoxyphenyl)prop-2-enoate
CID 56950643

Frequently Asked Questions

What is the IUPAC name of 3-(2-hexadecyl-4-hydroxy-3-methoxyphenyl)prop-2-enoyl chloride?
The IUPAC name of 3-(2-hexadecyl-4-hydroxy-3-methoxyphenyl)prop-2-enoyl chloride (CID 174734976) is 3-(2-hexadecyl-4-hydroxy-3-methoxyphenyl)prop-2-enoyl chloride.
What is the SMILES notation for 3-(2-hexadecyl-4-hydroxy-3-methoxyphenyl)prop-2-enoyl chloride?
The canonical SMILES for 3-(2-hexadecyl-4-hydroxy-3-methoxyphenyl)prop-2-enoyl chloride is CCCCCCCCCCCCCCCCc1c(C=CC(=O)Cl)ccc(O)c1OC.
What is the InChIKey of 3-(2-hexadecyl-4-hydroxy-3-methoxyphenyl)prop-2-enoyl chloride?
The InChIKey is WWGJSOQPNCVDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41ClO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-22(19-21-25(27)29)18-20-24(28)26(23)30-2/h18-21,28H,3-17H2,1-2H3.
What are the key properties of 3-(2-hexadecyl-4-hydroxy-3-methoxyphenyl)prop-2-enoyl chloride?
3-(2-hexadecyl-4-hydroxy-3-methoxyphenyl)prop-2-enoyl chloride has a molecular weight of 437.06 g/mol, XLogP of 8.20, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hexadecyl-4-hydroxy-3-methoxyphenyl)prop-2-enoyl chloride is sourced from PubChem (CID 174734976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).