methyl (E)-3-[3-[4-methoxy-3-(2-methyloctan-2-yl)phenyl]phenyl]prop-2-enoate

C26H34O3 — CID 19363305

IUPACmethyl (E)-3-[3-[4-methoxy-3-(2-methyloctan-2-yl)phenyl]phenyl]prop-2-enoate
SMILESCCCCCCC(C)(C)c1cc(-c2cccc(/C=C/C(=O)OC)c2)ccc1OC
InChIInChI=1S/C26H34O3/c1-6-7-8-9-17-26(2,3)23-19-22(14-15-24(23)28-4)21-12-10-11-20(18-21)13-16-25(27)29-5/h10-16,18-19H,6-9,17H2,1-5H3/b16-13+
InChIKeyDIFJFYCKWZNDMG-DTQAZKPQSA-N
MW394.56 g/mol
LogP6.80
Rot. Bonds10

About methyl (E)-3-[3-[4-methoxy-3-(2-methyloctan-2-yl)phenyl]phenyl]prop-2-enoate

methyl (E)-3-[3-[4-methoxy-3-(2-methyloctan-2-yl)phenyl]phenyl]prop-2-enoate (PubChem CID 19363305) has the molecular formula C26H34O3 and a molecular weight of 394.56 g/mol. Its IUPAC name is methyl (E)-3-[3-[4-methoxy-3-(2-methyloctan-2-yl)phenyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[4-methoxy-3-(2-methyloctan-2-yl)phenyl]phenyl]prop-2-enoate
PubChem CID19363305
Molecular FormulaC26H34O3
Molecular Weight394.56 g/mol
Exact Mass394.25
IUPAC Namemethyl (E)-3-[3-[4-methoxy-3-(2-methyloctan-2-yl)phenyl]phenyl]prop-2-enoate
SMILESCCCCCCC(C)(C)c1cc(-c2cccc(/C=C/C(=O)OC)c2)ccc1OC
InChIInChI=1S/C26H34O3/c1-6-7-8-9-17-26(2,3)23-19-22(14-15-24(23)28-4)21-12-10-11-20(18-21)13-16-25(27)29-5/h10-16,18-19H,6-9,17H2,1-5H3/b16-13+
InChIKeyDIFJFYCKWZNDMG-DTQAZKPQSA-N
XLogP6.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 56.80
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

(E)-3-[3-[4-methoxy-3-(pentylamino)phenyl]phenyl]prop-2-enoic acid
CID 19363531
butyl (E)-3-[3-(3-methoxyphenyl)phenyl]prop-2-enoate
CID 102391690
nonyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 164675970
hexyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 142627715
dodecyl 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71347266
methyl 3-(3-propylphenyl)prop-2-enoate
CID 139892628
methyl (E)-3-[4-(4-heptylphenyl)phenyl]prop-2-enoate
CID 21182316
methyl (Z)-3-(3-ethylphenyl)prop-2-enoate
CID 97305033
tetracosyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 162869680
methyl (E)-3-(3-fluorosulfonyl-4-methoxyphenyl)prop-2-enoate
CID 165452564
propyl 3-(3-phenylphenyl)prop-2-enoate
CID 135124125
methyl (E)-3-[4-(4-pentylphenyl)phenyl]prop-2-enoate
CID 21182474

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[4-methoxy-3-(2-methyloctan-2-yl)phenyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[4-methoxy-3-(2-methyloctan-2-yl)phenyl]phenyl]prop-2-enoate (CID 19363305) is methyl (E)-3-[3-[4-methoxy-3-(2-methyloctan-2-yl)phenyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[4-methoxy-3-(2-methyloctan-2-yl)phenyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[4-methoxy-3-(2-methyloctan-2-yl)phenyl]phenyl]prop-2-enoate is CCCCCCC(C)(C)c1cc(-c2cccc(/C=C/C(=O)OC)c2)ccc1OC.
What is the InChIKey of methyl (E)-3-[3-[4-methoxy-3-(2-methyloctan-2-yl)phenyl]phenyl]prop-2-enoate?
The InChIKey is DIFJFYCKWZNDMG-DTQAZKPQSA-N. The full InChI is InChI=1S/C26H34O3/c1-6-7-8-9-17-26(2,3)23-19-22(14-15-24(23)28-4)21-12-10-11-20(18-21)13-16-25(27)29-5/h10-16,18-19H,6-9,17H2,1-5H3/b16-13+.
What are the key properties of methyl (E)-3-[3-[4-methoxy-3-(2-methyloctan-2-yl)phenyl]phenyl]prop-2-enoate?
methyl (E)-3-[3-[4-methoxy-3-(2-methyloctan-2-yl)phenyl]phenyl]prop-2-enoate has a molecular weight of 394.56 g/mol, XLogP of 6.80, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[4-methoxy-3-(2-methyloctan-2-yl)phenyl]phenyl]prop-2-enoate is sourced from PubChem (CID 19363305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).