3-cyanopropyl 3-[4-(6-hydroxyhexoxy)-3-methoxyphenyl]prop-2-enoate

C20H27NO5 — CID 123772675

IUPAC3-cyanopropyl 3-[4-(6-hydroxyhexoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(C=CC(=O)OCCCC#N)ccc1OCCCCCCO
InChIInChI=1S/C20H27NO5/c1-24-19-16-17(9-11-20(23)26-15-7-4-12-21)8-10-18(19)25-14-6-3-2-5-13-22/h8-11,16,22H,2-7,13-15H2,1H3
InChIKeyMSPUYLXSRGWDFA-UHFFFAOYSA-N
MW361.44 g/mol
LogP3.49
Rot. Bonds13

About 3-cyanopropyl 3-[4-(6-hydroxyhexoxy)-3-methoxyphenyl]prop-2-enoate

3-cyanopropyl 3-[4-(6-hydroxyhexoxy)-3-methoxyphenyl]prop-2-enoate (PubChem CID 123772675) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is 3-cyanopropyl 3-[4-(6-hydroxyhexoxy)-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name3-cyanopropyl 3-[4-(6-hydroxyhexoxy)-3-methoxyphenyl]prop-2-enoate
PubChem CID123772675
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Name3-cyanopropyl 3-[4-(6-hydroxyhexoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(C=CC(=O)OCCCC#N)ccc1OCCCCCCO
InChIInChI=1S/C20H27NO5/c1-24-19-16-17(9-11-20(23)26-15-7-4-12-21)8-10-18(19)25-14-6-3-2-5-13-22/h8-11,16,22H,2-7,13-15H2,1H3
InChIKeyMSPUYLXSRGWDFA-UHFFFAOYSA-N
XLogP3.49
TPSA88.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-(3-cyanopropoxy)-4-methoxyphenyl]prop-2-enoic acid
CID 29018496
6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate
CID 86594318
nonyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 164675970
hexyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 142627715
dodecyl 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71347266
ethyl 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 131846335
pentyl (E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enoate
CID 19363451
(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoic acid;6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate
CID 162255990
28-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyloxy]octacosyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 163069021
24-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytetracosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 11967021
[4-[(E)-3-(2-cyanoethoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-[8-(2-methylbutanoyloxy)octoxy]benzoate
CID 122480256
7-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxyheptyl 2-methylprop-2-enoate
CID 69118218

Frequently Asked Questions

What is the IUPAC name of 3-cyanopropyl 3-[4-(6-hydroxyhexoxy)-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of 3-cyanopropyl 3-[4-(6-hydroxyhexoxy)-3-methoxyphenyl]prop-2-enoate (CID 123772675) is 3-cyanopropyl 3-[4-(6-hydroxyhexoxy)-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for 3-cyanopropyl 3-[4-(6-hydroxyhexoxy)-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for 3-cyanopropyl 3-[4-(6-hydroxyhexoxy)-3-methoxyphenyl]prop-2-enoate is COc1cc(C=CC(=O)OCCCC#N)ccc1OCCCCCCO.
What is the InChIKey of 3-cyanopropyl 3-[4-(6-hydroxyhexoxy)-3-methoxyphenyl]prop-2-enoate?
The InChIKey is MSPUYLXSRGWDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO5/c1-24-19-16-17(9-11-20(23)26-15-7-4-12-21)8-10-18(19)25-14-6-3-2-5-13-22/h8-11,16,22H,2-7,13-15H2,1H3.
What are the key properties of 3-cyanopropyl 3-[4-(6-hydroxyhexoxy)-3-methoxyphenyl]prop-2-enoate?
3-cyanopropyl 3-[4-(6-hydroxyhexoxy)-3-methoxyphenyl]prop-2-enoate has a molecular weight of 361.44 g/mol, XLogP of 3.49, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyanopropyl 3-[4-(6-hydroxyhexoxy)-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 123772675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).