[4-[4-[(E)-but-2-enoxy]phenyl]phenyl] (2R)-2-(4-methoxyphenyl)propanoate

C26H26O4 — CID 177384109

IUPAC[4-[4-[(E)-but-2-enoxy]phenyl]phenyl] (2R)-2-(4-methoxyphenyl)propanoate
SMILESC/C=C/COc1ccc(-c2ccc(OC(=O)[C@H](C)c3ccc(OC)cc3)cc2)cc1
InChIInChI=1S/C26H26O4/c1-4-5-18-29-24-14-8-21(9-15-24)22-10-16-25(17-11-22)30-26(27)19(2)20-6-12-23(28-3)13-7-20/h4-17,19H,18H2,1-3H3/b5-4+/t19-/m1/s1
InChIKeyYKKMUHFDYJRRBL-VZSQWMKGSA-N
MW402.49 g/mol
LogP6.03
Rot. Bonds8

About [4-[4-[(E)-but-2-enoxy]phenyl]phenyl] (2R)-2-(4-methoxyphenyl)propanoate

[4-[4-[(E)-but-2-enoxy]phenyl]phenyl] (2R)-2-(4-methoxyphenyl)propanoate (PubChem CID 177384109) has the molecular formula C26H26O4 and a molecular weight of 402.49 g/mol. Its IUPAC name is [4-[4-[(E)-but-2-enoxy]phenyl]phenyl] (2R)-2-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Name[4-[4-[(E)-but-2-enoxy]phenyl]phenyl] (2R)-2-(4-methoxyphenyl)propanoate
PubChem CID177384109
Molecular FormulaC26H26O4
Molecular Weight402.49 g/mol
Exact Mass402.18
IUPAC Name[4-[4-[(E)-but-2-enoxy]phenyl]phenyl] (2R)-2-(4-methoxyphenyl)propanoate
SMILESC/C=C/COc1ccc(-c2ccc(OC(=O)[C@H](C)c3ccc(OC)cc3)cc2)cc1
InChIInChI=1S/C26H26O4/c1-4-5-18-29-24-14-8-21(9-15-24)22-10-16-25(17-11-22)30-26(27)19(2)20-6-12-23(28-3)13-7-20/h4-17,19H,18H2,1-3H3/b5-4+/t19-/m1/s1
InChIKeyYKKMUHFDYJRRBL-VZSQWMKGSA-N
XLogP6.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(4-methoxyphenyl)phenyl]phenyl] 2-methylbutanoate
CID 22974655
(1S)-1-(4-but-2-enoxyphenyl)propan-1-ol
CID 78934082
1-[(E)-but-2-enoxy]-4-[4-(1-hydroperoxy-2-phenylpropyl)phenyl]benzene
CID 118155627
[4-(4-methoxyphenyl)phenyl] 4-(4-prop-2-enoxyphenyl)benzoate
CID 19853406
phenyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 129098564
[(2E,4E)-hexa-2,4-dienyl] 2-(6-methoxynaphthalen-2-yl)propanoate
CID 10425510
[4-(4-methoxyphenyl)phenyl] 2-bromo-3-methylbutanoate
CID 54049313
[4-[2-[(E)-but-2-enoxy]-4-(4-methoxyphenyl)phenyl]phenyl] prop-2-enoate;prop-2-enal
CID 144736942
methyl 2-[4-(2-hydroxypropoxy)phenyl]propanoate
CID 139911211
4-[4-[(E)-but-2-enoxy]phenyl]benzonitrile
CID 70154357
methyl 2-(4-ethoxyphenyl)propanoate
CID 62394502
[4-(4-methoxyphenoxy)carbonylphenyl] 4-prop-2-enoxybenzoate
CID 18368747

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(E)-but-2-enoxy]phenyl]phenyl] (2R)-2-(4-methoxyphenyl)propanoate?
The IUPAC name of [4-[4-[(E)-but-2-enoxy]phenyl]phenyl] (2R)-2-(4-methoxyphenyl)propanoate (CID 177384109) is [4-[4-[(E)-but-2-enoxy]phenyl]phenyl] (2R)-2-(4-methoxyphenyl)propanoate.
What is the SMILES notation for [4-[4-[(E)-but-2-enoxy]phenyl]phenyl] (2R)-2-(4-methoxyphenyl)propanoate?
The canonical SMILES for [4-[4-[(E)-but-2-enoxy]phenyl]phenyl] (2R)-2-(4-methoxyphenyl)propanoate is C/C=C/COc1ccc(-c2ccc(OC(=O)[C@H](C)c3ccc(OC)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[(E)-but-2-enoxy]phenyl]phenyl] (2R)-2-(4-methoxyphenyl)propanoate?
The InChIKey is YKKMUHFDYJRRBL-VZSQWMKGSA-N. The full InChI is InChI=1S/C26H26O4/c1-4-5-18-29-24-14-8-21(9-15-24)22-10-16-25(17-11-22)30-26(27)19(2)20-6-12-23(28-3)13-7-20/h4-17,19H,18H2,1-3H3/b5-4+/t19-/m1/s1.
What are the key properties of [4-[4-[(E)-but-2-enoxy]phenyl]phenyl] (2R)-2-(4-methoxyphenyl)propanoate?
[4-[4-[(E)-but-2-enoxy]phenyl]phenyl] (2R)-2-(4-methoxyphenyl)propanoate has a molecular weight of 402.49 g/mol, XLogP of 6.03, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(E)-but-2-enoxy]phenyl]phenyl] (2R)-2-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 177384109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).