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

C27H28O4 — CID 67441120

IUPAC3-[2-[(4-tert-butylphenyl)methoxy]-5-(2-methoxyphenyl)phenyl]prop-2-enoic acid
SMILESCOc1ccccc1-c1ccc(OCc2ccc(C(C)(C)C)cc2)c(C=CC(=O)O)c1
InChIInChI=1S/C27H28O4/c1-27(2,3)22-13-9-19(10-14-22)18-31-24-15-11-20(17-21(24)12-16-26(28)29)23-7-5-6-8-25(23)30-4/h5-17H,18H2,1-4H3,(H,28,29)
InChIKeyDPDDVUURHLCJCM-UHFFFAOYSA-N
MW416.52 g/mol
LogP6.34
Rot. Bonds7

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

3-[2-[(4-tert-butylphenyl)methoxy]-5-(2-methoxyphenyl)phenyl]prop-2-enoic acid (PubChem CID 67441120) has the molecular formula C27H28O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is 3-[2-[(4-tert-butylphenyl)methoxy]-5-(2-methoxyphenyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[(4-tert-butylphenyl)methoxy]-5-(2-methoxyphenyl)phenyl]prop-2-enoic acid
PubChem CID67441120
Molecular FormulaC27H28O4
Molecular Weight416.52 g/mol
Exact Mass416.20
IUPAC Name3-[2-[(4-tert-butylphenyl)methoxy]-5-(2-methoxyphenyl)phenyl]prop-2-enoic acid
SMILESCOc1ccccc1-c1ccc(OCc2ccc(C(C)(C)C)cc2)c(C=CC(=O)O)c1
InChIInChI=1S/C27H28O4/c1-27(2,3)22-13-9-19(10-14-22)18-31-24-15-11-20(17-21(24)12-16-26(28)29)23-7-5-6-8-25(23)30-4/h5-17H,18H2,1-4H3,(H,28,29)
InChIKeyDPDDVUURHLCJCM-UHFFFAOYSA-N
XLogP6.34
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-phenylphenyl]prop-2-enoic acid
CID 67444896
(E)-3-(2-methoxy-5-phenylmethoxyphenyl)prop-2-enoic acid
CID 11414899
3-[5-(carboxymethyl)-2-phenylmethoxyphenyl]prop-2-enoic acid
CID 57319289
3-(5-ethoxy-2-phenylmethoxyphenyl)prop-2-enoic acid
CID 68884286
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
(E)-3-[2-[4-(2-phenylmethoxyphenyl)thiophen-2-yl]phenyl]prop-2-enoic acid
CID 21362877
(E)-4-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]but-3-en-2-one
CID 155807605
2-[(4-tert-butylphenyl)methoxy]benzaldehyde
CID 22359834
3-[5-chloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20985993
3-[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 1008179
3-[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22685156

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-tert-butylphenyl)methoxy]-5-(2-methoxyphenyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-[(4-tert-butylphenyl)methoxy]-5-(2-methoxyphenyl)phenyl]prop-2-enoic acid (CID 67441120) is 3-[2-[(4-tert-butylphenyl)methoxy]-5-(2-methoxyphenyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[(4-tert-butylphenyl)methoxy]-5-(2-methoxyphenyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[(4-tert-butylphenyl)methoxy]-5-(2-methoxyphenyl)phenyl]prop-2-enoic acid is COc1ccccc1-c1ccc(OCc2ccc(C(C)(C)C)cc2)c(C=CC(=O)O)c1.
What is the InChIKey of 3-[2-[(4-tert-butylphenyl)methoxy]-5-(2-methoxyphenyl)phenyl]prop-2-enoic acid?
The InChIKey is DPDDVUURHLCJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O4/c1-27(2,3)22-13-9-19(10-14-22)18-31-24-15-11-20(17-21(24)12-16-26(28)29)23-7-5-6-8-25(23)30-4/h5-17H,18H2,1-4H3,(H,28,29).
What are the key properties of 3-[2-[(4-tert-butylphenyl)methoxy]-5-(2-methoxyphenyl)phenyl]prop-2-enoic acid?
3-[2-[(4-tert-butylphenyl)methoxy]-5-(2-methoxyphenyl)phenyl]prop-2-enoic acid has a molecular weight of 416.52 g/mol, XLogP of 6.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-tert-butylphenyl)methoxy]-5-(2-methoxyphenyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 67441120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).