3-[2-[(4-tert-butylphenyl)methoxy]-5-phenylphenyl]prop-2-enoic acid

C26H26O3 — CID 67444896

IUPAC3-[2-[(4-tert-butylphenyl)methoxy]-5-phenylphenyl]prop-2-enoic acid
SMILESCC(C)(C)c1ccc(COc2ccc(-c3ccccc3)cc2C=CC(=O)O)cc1
InChIInChI=1S/C26H26O3/c1-26(2,3)23-13-9-19(10-14-23)18-29-24-15-11-21(20-7-5-4-6-8-20)17-22(24)12-16-25(27)28/h4-17H,18H2,1-3H3,(H,27,28)
InChIKeySWZPYHMTGKCFQN-UHFFFAOYSA-N
MW386.49 g/mol
LogP6.33
Rot. Bonds6

About 3-[2-[(4-tert-butylphenyl)methoxy]-5-phenylphenyl]prop-2-enoic acid

3-[2-[(4-tert-butylphenyl)methoxy]-5-phenylphenyl]prop-2-enoic acid (PubChem CID 67444896) has the molecular formula C26H26O3 and a molecular weight of 386.49 g/mol. Its IUPAC name is 3-[2-[(4-tert-butylphenyl)methoxy]-5-phenylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[(4-tert-butylphenyl)methoxy]-5-phenylphenyl]prop-2-enoic acid
PubChem CID67444896
Molecular FormulaC26H26O3
Molecular Weight386.49 g/mol
Exact Mass386.19
IUPAC Name3-[2-[(4-tert-butylphenyl)methoxy]-5-phenylphenyl]prop-2-enoic acid
SMILESCC(C)(C)c1ccc(COc2ccc(-c3ccccc3)cc2C=CC(=O)O)cc1
InChIInChI=1S/C26H26O3/c1-26(2,3)23-13-9-19(10-14-23)18-29-24-15-11-21(20-7-5-4-6-8-20)17-22(24)12-16-25(27)28/h4-17H,18H2,1-3H3,(H,27,28)
InChIKeySWZPYHMTGKCFQN-UHFFFAOYSA-N
XLogP6.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.49
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(4-tert-butylphenyl)methoxy]-5-(2-methoxyphenyl)phenyl]prop-2-enoic acid
CID 67441120
3-[5-(carboxymethyl)-2-phenylmethoxyphenyl]prop-2-enoic acid
CID 57319289
3-(5-ethoxy-2-phenylmethoxyphenyl)prop-2-enoic acid
CID 68884286
tert-butyl 4-(3-formyl-4-phenylmethoxyphenyl)benzoate
CID 178183614
3-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]prop-2-enoic acid
CID 77011444
(E)-3-[2-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]phenyl]prop-2-enoic acid
CID 11210487
3-[4-[(4-tert-butylphenyl)methoxy]-3-(2-carboxyethyl)phenyl]benzoic acid
CID 67443166
(E)-3-(2-methoxy-5-phenylmethoxyphenyl)prop-2-enoic acid
CID 11414899
2-[(4-tert-butylphenyl)methoxy]benzaldehyde
CID 22359834
(E)-3-[2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 58007659
3-[5-chloro-2-[2-(4-phenylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22680952
(E)-3-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 42311469

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-tert-butylphenyl)methoxy]-5-phenylphenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-[(4-tert-butylphenyl)methoxy]-5-phenylphenyl]prop-2-enoic acid (CID 67444896) is 3-[2-[(4-tert-butylphenyl)methoxy]-5-phenylphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[(4-tert-butylphenyl)methoxy]-5-phenylphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[(4-tert-butylphenyl)methoxy]-5-phenylphenyl]prop-2-enoic acid is CC(C)(C)c1ccc(COc2ccc(-c3ccccc3)cc2C=CC(=O)O)cc1.
What is the InChIKey of 3-[2-[(4-tert-butylphenyl)methoxy]-5-phenylphenyl]prop-2-enoic acid?
The InChIKey is SWZPYHMTGKCFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O3/c1-26(2,3)23-13-9-19(10-14-23)18-29-24-15-11-21(20-7-5-4-6-8-20)17-22(24)12-16-25(27)28/h4-17H,18H2,1-3H3,(H,27,28).
What are the key properties of 3-[2-[(4-tert-butylphenyl)methoxy]-5-phenylphenyl]prop-2-enoic acid?
3-[2-[(4-tert-butylphenyl)methoxy]-5-phenylphenyl]prop-2-enoic acid has a molecular weight of 386.49 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-tert-butylphenyl)methoxy]-5-phenylphenyl]prop-2-enoic acid is sourced from PubChem (CID 67444896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).