[5-methyl-2-[3-(4-methyl-2-prop-2-enoyloxyphenyl)cyclohex-3-en-1-yl]phenyl] prop-2-enoate

C26H26O4 — CID 141374653

IUPAC[5-methyl-2-[3-(4-methyl-2-prop-2-enoyloxyphenyl)cyclohex-3-en-1-yl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1cc(C)ccc1C1=CCCC(c2ccc(C)cc2OC(=O)C=C)C1
InChIInChI=1S/C26H26O4/c1-5-25(27)29-23-14-17(3)10-12-21(23)19-8-7-9-20(16-19)22-13-11-18(4)15-24(22)30-26(28)6-2/h5-6,8,10-15,20H,1-2,7,9,16H2,3-4H3
InChIKeyDASYXFLMUJVMFU-UHFFFAOYSA-N
MW402.49 g/mol
LogP5.84
Rot. Bonds6

About [5-methyl-2-[3-(4-methyl-2-prop-2-enoyloxyphenyl)cyclohex-3-en-1-yl]phenyl] prop-2-enoate

[5-methyl-2-[3-(4-methyl-2-prop-2-enoyloxyphenyl)cyclohex-3-en-1-yl]phenyl] prop-2-enoate (PubChem CID 141374653) has the molecular formula C26H26O4 and a molecular weight of 402.49 g/mol. Its IUPAC name is [5-methyl-2-[3-(4-methyl-2-prop-2-enoyloxyphenyl)cyclohex-3-en-1-yl]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[5-methyl-2-[3-(4-methyl-2-prop-2-enoyloxyphenyl)cyclohex-3-en-1-yl]phenyl] prop-2-enoate
PubChem CID141374653
Molecular FormulaC26H26O4
Molecular Weight402.49 g/mol
Exact Mass402.18
IUPAC Name[5-methyl-2-[3-(4-methyl-2-prop-2-enoyloxyphenyl)cyclohex-3-en-1-yl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1cc(C)ccc1C1=CCCC(c2ccc(C)cc2OC(=O)C=C)C1
InChIInChI=1S/C26H26O4/c1-5-25(27)29-23-14-17(3)10-12-21(23)19-8-7-9-20(16-19)22-13-11-18(4)15-24(22)30-26(28)6-2/h5-6,8,10-15,20H,1-2,7,9,16H2,3-4H3
InChIKeyDASYXFLMUJVMFU-UHFFFAOYSA-N
XLogP5.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 55.84
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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Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-[3-(4-methyl-2-prop-2-enoyloxyphenyl)cyclohex-3-en-1-yl]phenyl] prop-2-enoate?
The IUPAC name of [5-methyl-2-[3-(4-methyl-2-prop-2-enoyloxyphenyl)cyclohex-3-en-1-yl]phenyl] prop-2-enoate (CID 141374653) is [5-methyl-2-[3-(4-methyl-2-prop-2-enoyloxyphenyl)cyclohex-3-en-1-yl]phenyl] prop-2-enoate.
What is the SMILES notation for [5-methyl-2-[3-(4-methyl-2-prop-2-enoyloxyphenyl)cyclohex-3-en-1-yl]phenyl] prop-2-enoate?
The canonical SMILES for [5-methyl-2-[3-(4-methyl-2-prop-2-enoyloxyphenyl)cyclohex-3-en-1-yl]phenyl] prop-2-enoate is C=CC(=O)Oc1cc(C)ccc1C1=CCCC(c2ccc(C)cc2OC(=O)C=C)C1.
What is the InChIKey of [5-methyl-2-[3-(4-methyl-2-prop-2-enoyloxyphenyl)cyclohex-3-en-1-yl]phenyl] prop-2-enoate?
The InChIKey is DASYXFLMUJVMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O4/c1-5-25(27)29-23-14-17(3)10-12-21(23)19-8-7-9-20(16-19)22-13-11-18(4)15-24(22)30-26(28)6-2/h5-6,8,10-15,20H,1-2,7,9,16H2,3-4H3.
What are the key properties of [5-methyl-2-[3-(4-methyl-2-prop-2-enoyloxyphenyl)cyclohex-3-en-1-yl]phenyl] prop-2-enoate?
[5-methyl-2-[3-(4-methyl-2-prop-2-enoyloxyphenyl)cyclohex-3-en-1-yl]phenyl] prop-2-enoate has a molecular weight of 402.49 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-[3-(4-methyl-2-prop-2-enoyloxyphenyl)cyclohex-3-en-1-yl]phenyl] prop-2-enoate is sourced from PubChem (CID 141374653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).