[4-[3-(4-propanoyloxyphenyl)-5-prop-1-en-2-ylphenyl]phenyl] 2-methylprop-2-enoate

C28H26O4 — CID 146659672

IUPAC[4-[3-(4-propanoyloxyphenyl)-5-prop-1-en-2-ylphenyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2cc(C(=C)C)cc(-c3ccc(OC(=O)CC)cc3)c2)cc1
InChIInChI=1S/C28H26O4/c1-6-27(29)31-25-11-7-20(8-12-25)23-15-22(18(2)3)16-24(17-23)21-9-13-26(14-10-21)32-28(30)19(4)5/h7-17H,2,4,6H2,1,3,5H3
InChIKeyNMPKCCKQCCEPBG-UHFFFAOYSA-N
MW426.51 g/mol
LogP6.85
Rot. Bonds7

About [4-[3-(4-propanoyloxyphenyl)-5-prop-1-en-2-ylphenyl]phenyl] 2-methylprop-2-enoate

[4-[3-(4-propanoyloxyphenyl)-5-prop-1-en-2-ylphenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 146659672) has the molecular formula C28H26O4 and a molecular weight of 426.51 g/mol. Its IUPAC name is [4-[3-(4-propanoyloxyphenyl)-5-prop-1-en-2-ylphenyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[3-(4-propanoyloxyphenyl)-5-prop-1-en-2-ylphenyl]phenyl] 2-methylprop-2-enoate
PubChem CID146659672
Molecular FormulaC28H26O4
Molecular Weight426.51 g/mol
Exact Mass426.18
IUPAC Name[4-[3-(4-propanoyloxyphenyl)-5-prop-1-en-2-ylphenyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2cc(C(=C)C)cc(-c3ccc(OC(=O)CC)cc3)c2)cc1
InChIInChI=1S/C28H26O4/c1-6-27(29)31-25-11-7-20(8-12-25)23-15-22(18(2)3)16-24(17-23)21-9-13-26(14-10-21)32-28(30)19(4)5/h7-17H,2,4,6H2,1,3,5H3
InChIKeyNMPKCCKQCCEPBG-UHFFFAOYSA-N
XLogP6.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.51
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(2-fluoro-4-propanoyloxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 146508311
[4-(3-methoxy-4-propanoyloxyphenyl)phenyl] 2-methylprop-2-enoate
CID 139527455
[4-[3-chloro-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 67472309
[3-[4-[3-(4-methylphenyl)-5-(2-methylprop-2-enoyloxy)phenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 126738409
[4-[3-[4-[2-(2-oxopropanoyloxy)acetyl]oxyphenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 169033995
[2-[[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]methyl]-3-propanoyloxypropyl] 2-methylprop-2-enoate
CID 123357249
[4-(4-oxo-6-propanoyloxychromen-2-yl)phenyl] 2-methylprop-2-enoate
CID 134268464
[4-[3,5-bis(methoxymethyl)-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 147030807
[4-(3-ethyl-4-iodophenyl)phenyl] 2-methylprop-2-enoate
CID 146271671
[4-(4-prop-2-enoyloxyphenyl)phenyl] 2-methylprop-2-enoate
CID 89212422
[4-[4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 118680413
[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
CID 146704143

Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-propanoyloxyphenyl)-5-prop-1-en-2-ylphenyl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[3-(4-propanoyloxyphenyl)-5-prop-1-en-2-ylphenyl]phenyl] 2-methylprop-2-enoate (CID 146659672) is [4-[3-(4-propanoyloxyphenyl)-5-prop-1-en-2-ylphenyl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[3-(4-propanoyloxyphenyl)-5-prop-1-en-2-ylphenyl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[3-(4-propanoyloxyphenyl)-5-prop-1-en-2-ylphenyl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(-c2cc(C(=C)C)cc(-c3ccc(OC(=O)CC)cc3)c2)cc1.
What is the InChIKey of [4-[3-(4-propanoyloxyphenyl)-5-prop-1-en-2-ylphenyl]phenyl] 2-methylprop-2-enoate?
The InChIKey is NMPKCCKQCCEPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O4/c1-6-27(29)31-25-11-7-20(8-12-25)23-15-22(18(2)3)16-24(17-23)21-9-13-26(14-10-21)32-28(30)19(4)5/h7-17H,2,4,6H2,1,3,5H3.
What are the key properties of [4-[3-(4-propanoyloxyphenyl)-5-prop-1-en-2-ylphenyl]phenyl] 2-methylprop-2-enoate?
[4-[3-(4-propanoyloxyphenyl)-5-prop-1-en-2-ylphenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 426.51 g/mol, XLogP of 6.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-propanoyloxyphenyl)-5-prop-1-en-2-ylphenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 146659672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).