tert-butyl (E)-3-[4-(4-pentoxyphenyl)phenyl]prop-2-enoate

C24H30O3 — CID 22925871

IUPACtert-butyl (E)-3-[4-(4-pentoxyphenyl)phenyl]prop-2-enoate
SMILESCCCCCOc1ccc(-c2ccc(/C=C/C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C24H30O3/c1-5-6-7-18-26-22-15-13-21(14-16-22)20-11-8-19(9-12-20)10-17-23(25)27-24(2,3)4/h8-17H,5-7,18H2,1-4H3/b17-10+
InChIKeyIHVGBOSYOWKFOB-LICLKQGHSA-N
MW366.50 g/mol
LogP6.28
Rot. Bonds8

About tert-butyl (E)-3-[4-(4-pentoxyphenyl)phenyl]prop-2-enoate

tert-butyl (E)-3-[4-(4-pentoxyphenyl)phenyl]prop-2-enoate (PubChem CID 22925871) has the molecular formula C24H30O3 and a molecular weight of 366.50 g/mol. Its IUPAC name is tert-butyl (E)-3-[4-(4-pentoxyphenyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[4-(4-pentoxyphenyl)phenyl]prop-2-enoate
PubChem CID22925871
Molecular FormulaC24H30O3
Molecular Weight366.50 g/mol
Exact Mass366.22
IUPAC Nametert-butyl (E)-3-[4-(4-pentoxyphenyl)phenyl]prop-2-enoate
SMILESCCCCCOc1ccc(-c2ccc(/C=C/C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C24H30O3/c1-5-6-7-18-26-22-15-13-21(14-16-22)20-11-8-19(9-12-20)10-17-23(25)27-24(2,3)4/h8-17H,5-7,18H2,1-4H3/b17-10+
InChIKeyIHVGBOSYOWKFOB-LICLKQGHSA-N
XLogP6.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.50
LogP ≤ 56.28
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'}

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Related Compounds

(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate
CID 91291919
methyl 3-(4-hexoxyphenyl)prop-2-enoate
CID 54420743
tert-butyl 3-[4-[4-(8-hydroxyoctoxy)benzoyl]phenyl]prop-2-enoate
CID 154344431
tert-butyl 3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoate
CID 69301263
1-hexoxy-4-[(E)-2-[4-[(E)-2-[4-[4-[(E)-2-[4-[(E)-2-(4-hexoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 101334756
tert-butyl 3-[4-[4-(3-hydroxypropoxy)benzoyl]phenyl]prop-2-enoate
CID 154396740
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
(6-pentoxynaphthalen-2-yl) 3-(4-octoxyphenyl)prop-2-enoate
CID 91155097
5-[4-[(E)-3-(2-iodopropan-2-yloxy)-3-oxoprop-1-enyl]phenoxy]pentanoic acid
CID 163788466
(4-prop-2-enoyloxyphenyl) (E)-3-(4-hexoxyphenyl)prop-2-enoate
CID 59668527
2-chloroethyl (E)-3-(4-tetradecoxyphenyl)prop-2-enoate
CID 12637001
butyl 3-(4-propoxyphenyl)prop-2-enoate
CID 130331854

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[4-(4-pentoxyphenyl)phenyl]prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-[4-(4-pentoxyphenyl)phenyl]prop-2-enoate (CID 22925871) is tert-butyl (E)-3-[4-(4-pentoxyphenyl)phenyl]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[4-(4-pentoxyphenyl)phenyl]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[4-(4-pentoxyphenyl)phenyl]prop-2-enoate is CCCCCOc1ccc(-c2ccc(/C=C/C(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl (E)-3-[4-(4-pentoxyphenyl)phenyl]prop-2-enoate?
The InChIKey is IHVGBOSYOWKFOB-LICLKQGHSA-N. The full InChI is InChI=1S/C24H30O3/c1-5-6-7-18-26-22-15-13-21(14-16-22)20-11-8-19(9-12-20)10-17-23(25)27-24(2,3)4/h8-17H,5-7,18H2,1-4H3/b17-10+.
What are the key properties of tert-butyl (E)-3-[4-(4-pentoxyphenyl)phenyl]prop-2-enoate?
tert-butyl (E)-3-[4-(4-pentoxyphenyl)phenyl]prop-2-enoate has a molecular weight of 366.50 g/mol, XLogP of 6.28, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[4-(4-pentoxyphenyl)phenyl]prop-2-enoate is sourced from PubChem (CID 22925871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).