(E)-3-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enoic acid

C28H32N2O5 — CID 10162616

IUPAC(E)-3-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enoic acid
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(CCOc1cc(Cn3cccn3)ccc1/C=C/C(=O)O)O2
InChIInChI=1S/C28H32N2O5/c1-18-19(2)27-23(20(3)26(18)33)10-11-28(4,35-27)12-15-34-24-16-21(17-30-14-5-13-29-30)6-7-22(24)8-9-25(31)32/h5-9,13-14,16,33H,10-12,15,17H2,1-4H3,(H,31,32)/b9-8+
InChIKeyCUSJRLUHZFGFSF-CMDGGOBGSA-N
MW476.57 g/mol
LogP5.21
Rot. Bonds8

About (E)-3-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enoic acid

(E)-3-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enoic acid (PubChem CID 10162616) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is (E)-3-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enoic acid
PubChem CID10162616
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name(E)-3-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enoic acid
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(CCOc1cc(Cn3cccn3)ccc1/C=C/C(=O)O)O2
InChIInChI=1S/C28H32N2O5/c1-18-19(2)27-23(20(3)26(18)33)10-11-28(4,35-27)12-15-34-24-16-21(17-30-14-5-13-29-30)6-7-22(24)8-9-25(31)32/h5-9,13-14,16,33H,10-12,15,17H2,1-4H3,(H,31,32)/b9-8+
InChIKeyCUSJRLUHZFGFSF-CMDGGOBGSA-N
XLogP5.21
TPSA93.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enoic acid (CID 10162616) is (E)-3-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enoic acid is Cc1c(C)c2c(c(C)c1O)CCC(C)(CCOc1cc(Cn3cccn3)ccc1/C=C/C(=O)O)O2.
What is the InChIKey of (E)-3-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enoic acid?
The InChIKey is CUSJRLUHZFGFSF-CMDGGOBGSA-N. The full InChI is InChI=1S/C28H32N2O5/c1-18-19(2)27-23(20(3)26(18)33)10-11-28(4,35-27)12-15-34-24-16-21(17-30-14-5-13-29-30)6-7-22(24)8-9-25(31)32/h5-9,13-14,16,33H,10-12,15,17H2,1-4H3,(H,31,32)/b9-8+.
What are the key properties of (E)-3-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enoic acid?
(E)-3-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enoic acid has a molecular weight of 476.57 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 10162616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).