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

About (E)-3-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-4-(triazol-2-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-2-ylmethyl)phenyl]prop-2-enoic acid (PubChem CID 10116507) 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-2-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-2-ylmethyl)phenyl]prop-2-enoic acid
PubChem CID	10116507
Molecular Formula	C27H31N3O5
Molecular Weight	477.56 g/mol
Exact Mass	477.23
IUPAC Name	(E)-3-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-4-(triazol-2-ylmethyl)phenyl]prop-2-enoic acid
SMILES	Cc1c(C)c2c(c(C)c1O)CCC(C)(CCOc1cc(Cn3nccn3)ccc1/C=C/C(=O)O)O2
InChI	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(16-30-28-12-13-29-30)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+
InChIKey	AGBFXXLSTQJNBZ-BQYQJAHWSA-N
XLogP	4.61
TPSA	106.70 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.56
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

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-2-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-2-ylmethyl)phenyl]prop-2-enoic acid (CID 10116507) is (E)-3-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-4-(triazol-2-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-2-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-2-ylmethyl)phenyl]prop-2-enoic acid is Cc1c(C)c2c(c(C)c1O)CCC(C)(CCOc1cc(Cn3nccn3)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-2-ylmethyl)phenyl]prop-2-enoic acid?

The InChIKey is AGBFXXLSTQJNBZ-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(16-30-28-12-13-29-30)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-2-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-2-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-2-ylmethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 10116507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).