butyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate

C22H24O3 — CID 56950890

IUPACbutyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1ccc(/C=C/c2ccc(OC)cc2)cc1
InChIInChI=1S/C22H24O3/c1-3-4-17-25-22(23)16-13-19-8-5-18(6-9-19)7-10-20-11-14-21(24-2)15-12-20/h5-16H,3-4,17H2,1-2H3/b10-7+,16-13+
InChIKeySTQNNVFWJPHYJJ-NJKRNUQASA-N
MW336.43 g/mol
LogP5.22
Rot. Bonds8

About butyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate

butyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate (PubChem CID 56950890) has the molecular formula C22H24O3 and a molecular weight of 336.43 g/mol. Its IUPAC name is butyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namebutyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate
PubChem CID56950890
Molecular FormulaC22H24O3
Molecular Weight336.43 g/mol
Exact Mass336.17
IUPAC Namebutyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1ccc(/C=C/c2ccc(OC)cc2)cc1
InChIInChI=1S/C22H24O3/c1-3-4-17-25-22(23)16-13-19-8-5-18(6-9-19)7-10-20-11-14-21(24-2)15-12-20/h5-16H,3-4,17H2,1-2H3/b10-7+,16-13+
InChIKeySTQNNVFWJPHYJJ-NJKRNUQASA-N
XLogP5.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.43
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003
butyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 10221471
2-butoxyethyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6450437
3-aminopropyl (E)-3-(4-methoxyphenyl)prop-2-enoate;hydrochloride
CID 175106666
pentyl (E)-3-(4-methoxyphenyl)prop-2-enoate;tetrapentacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145,147,149,151,153-heptaheptacontayne
CID 163634936
butyl (E)-3-(4-methoxyphenyl)prop-2-enoate;butyl prop-2-enoate;1-chloro-4-methoxybenzene;methane
CID 159862515
butyl 3-(4-propoxyphenyl)prop-2-enoate
CID 130331854
octadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54159184
undec-10-enyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 100917126
16-[3-(4-methoxyphenyl)prop-2-enoyloxy]hexadecyl 16-[3-(4-methoxyphenyl)prop-2-enoyloxy]hexadecanoate
CID 162851659
6-methylheptyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 22341896
6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyhexyl 2-methylprop-2-enoate
CID 59608803

Frequently Asked Questions

What is the IUPAC name of butyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate?
The IUPAC name of butyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate (CID 56950890) is butyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate.
What is the SMILES notation for butyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate?
The canonical SMILES for butyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate is CCCCOC(=O)/C=C/c1ccc(/C=C/c2ccc(OC)cc2)cc1.
What is the InChIKey of butyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate?
The InChIKey is STQNNVFWJPHYJJ-NJKRNUQASA-N. The full InChI is InChI=1S/C22H24O3/c1-3-4-17-25-22(23)16-13-19-8-5-18(6-9-19)7-10-20-11-14-21(24-2)15-12-20/h5-16H,3-4,17H2,1-2H3/b10-7+,16-13+.
What are the key properties of butyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate?
butyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate has a molecular weight of 336.43 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate is sourced from PubChem (CID 56950890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).