methyl 4-[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl]butanoate

C21H22O3 — CID 67802297

IUPACmethyl 4-[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(C(=O)C=Cc2ccc(C)cc2)cc1
InChIInChI=1S/C21H22O3/c1-16-6-8-18(9-7-16)12-15-20(22)19-13-10-17(11-14-19)4-3-5-21(23)24-2/h6-15H,3-5H2,1-2H3
InChIKeyYZTBIYRMXBCBJP-UHFFFAOYSA-N
MW322.40 g/mol
LogP4.39
Rot. Bonds7

About methyl 4-[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl]butanoate

methyl 4-[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl]butanoate (PubChem CID 67802297) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is methyl 4-[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl]butanoate
PubChem CID67802297
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Namemethyl 4-[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(C(=O)C=Cc2ccc(C)cc2)cc1
InChIInChI=1S/C21H22O3/c1-16-6-8-18(9-7-16)12-15-20(22)19-13-10-17(11-14-19)4-3-5-21(23)24-2/h6-15H,3-5H2,1-2H3
InChIKeyYZTBIYRMXBCBJP-UHFFFAOYSA-N
XLogP4.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] decanoate
CID 6011290
(E)-1-(4-methylphenyl)-3-[4-[2-[4-[(E)-1-(4-methylphenyl)prop-1-en-2-yl]phenyl]ethyl]phenyl]prop-2-en-1-one
CID 163820792
4-[4-[3-(4-butoxyphenyl)prop-2-enoyl]phenyl]butanoic acid
CID 67802477
4-[4-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]phenyl]butanoic acid
CID 67802475
ethyl 4-(4-methylphenyl)butanoate
CID 10013221
(E)-1,3-bis(4-methylphenyl)prop-2-en-1-one;diiodovanadium
CID 161393105
methyl (E)-12-(4-methylphenyl)dodec-11-enoate
CID 169218729
(Z)-3-(4-ethoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 92913105
3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 3733090
[4-[3-(4-methoxycarbonylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
CID 3523563
(Z)-3-(4-methylphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 12643319
bis(bis(4-methylphenyl)diazene);bis((E)-1,3-bis(4-methylphenyl)prop-2-en-1-one)
CID 159108688

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl]butanoate?
The IUPAC name of methyl 4-[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl]butanoate (CID 67802297) is methyl 4-[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl]butanoate.
What is the SMILES notation for methyl 4-[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl]butanoate?
The canonical SMILES for methyl 4-[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl]butanoate is COC(=O)CCCc1ccc(C(=O)C=Cc2ccc(C)cc2)cc1.
What is the InChIKey of methyl 4-[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl]butanoate?
The InChIKey is YZTBIYRMXBCBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O3/c1-16-6-8-18(9-7-16)12-15-20(22)19-13-10-17(11-14-19)4-3-5-21(23)24-2/h6-15H,3-5H2,1-2H3.
What are the key properties of methyl 4-[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl]butanoate?
methyl 4-[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl]butanoate has a molecular weight of 322.40 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl]butanoate is sourced from PubChem (CID 67802297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).