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

C27H31N3O5 — CID 10140486

IUPAC(E)-3-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-4-(triazol-1-ylmethyl)phenyl]prop-2-enoic acid
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(CCOc1cc(Cn3ccnn3)ccc1/C=C/C(=O)O)O2
InChIInChI=1S/C27H31N3O5/c1-17-18(2)26-22(19(3)25(17)33)9-10-27(4,35-26)11-14-34-23-15-20(16-30-13-12-28-29-30)5-6-21(23)7-8-24(31)32/h5-8,12-13,15,33H,9-11,14,16H2,1-4H3,(H,31,32)/b8-7+
InChIKeyFNAXIKJOZGKFOQ-BQYQJAHWSA-N
MW477.56 g/mol
LogP4.61
Rot. Bonds8

About (E)-3-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-4-(triazol-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-(triazol-1-ylmethyl)phenyl]prop-2-enoic acid (PubChem CID 10140486) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is (E)-3-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-4-(triazol-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-(triazol-1-ylmethyl)phenyl]prop-2-enoic acid
PubChem CID10140486
Molecular FormulaC27H31N3O5
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC Name(E)-3-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-4-(triazol-1-ylmethyl)phenyl]prop-2-enoic acid
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(CCOc1cc(Cn3ccnn3)ccc1/C=C/C(=O)O)O2
InChIInChI=1S/C27H31N3O5/c1-17-18(2)26-22(19(3)25(17)33)9-10-27(4,35-26)11-14-34-23-15-20(16-30-13-12-28-29-30)5-6-21(23)7-8-24(31)32/h5-8,12-13,15,33H,9-11,14,16H2,1-4H3,(H,31,32)/b8-7+
InChIKeyFNAXIKJOZGKFOQ-BQYQJAHWSA-N
XLogP4.61
TPSA106.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(triazol-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-(triazol-1-ylmethyl)phenyl]prop-2-enoic acid (CID 10140486) is (E)-3-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-4-(triazol-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-(triazol-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-(triazol-1-ylmethyl)phenyl]prop-2-enoic acid is Cc1c(C)c2c(c(C)c1O)CCC(C)(CCOc1cc(Cn3ccnn3)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-(triazol-1-ylmethyl)phenyl]prop-2-enoic acid?
The InChIKey is FNAXIKJOZGKFOQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C27H31N3O5/c1-17-18(2)26-22(19(3)25(17)33)9-10-27(4,35-26)11-14-34-23-15-20(16-30-13-12-28-29-30)5-6-21(23)7-8-24(31)32/h5-8,12-13,15,33H,9-11,14,16H2,1-4H3,(H,31,32)/b8-7+.
What are the key properties of (E)-3-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-4-(triazol-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-(triazol-1-ylmethyl)phenyl]prop-2-enoic acid has a molecular weight of 477.56 g/mol, XLogP of 4.61, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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-(triazol-1-ylmethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 10140486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).