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

C25H30O5 — CID 44520990

IUPAC(E)-3-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-4-methylphenyl]prop-2-enoic acid
SMILESCc1ccc(/C=C/C(=O)O)c(OCCC2(C)CCc3c(C)c(O)c(C)c(C)c3O2)c1
InChIInChI=1S/C25H30O5/c1-15-6-7-19(8-9-22(26)27)21(14-15)29-13-12-25(5)11-10-20-18(4)23(28)16(2)17(3)24(20)30-25/h6-9,14,28H,10-13H2,1-5H3,(H,26,27)/b9-8+
InChIKeyPKMNMSCDYRNEDJ-CMDGGOBGSA-N
MW410.51 g/mol
LogP5.28
Rot. Bonds6

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

(E)-3-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-4-methylphenyl]prop-2-enoic acid (PubChem CID 44520990) has the molecular formula C25H30O5 and a molecular weight of 410.51 g/mol. Its IUPAC name is (E)-3-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-4-methylphenyl]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-methylphenyl]prop-2-enoic acid
PubChem CID44520990
Molecular FormulaC25H30O5
Molecular Weight410.51 g/mol
Exact Mass410.21
IUPAC Name(E)-3-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-4-methylphenyl]prop-2-enoic acid
SMILESCc1ccc(/C=C/C(=O)O)c(OCCC2(C)CCc3c(C)c(O)c(C)c(C)c3O2)c1
InChIInChI=1S/C25H30O5/c1-15-6-7-19(8-9-22(26)27)21(14-15)29-13-12-25(5)11-10-20-18(4)23(28)16(2)17(3)24(20)30-25/h6-9,14,28H,10-13H2,1-5H3,(H,26,27)/b9-8+
InChIKeyPKMNMSCDYRNEDJ-CMDGGOBGSA-N
XLogP5.28
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.51
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methylphenyl]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-methylphenyl]prop-2-enoic acid (CID 44520990) is (E)-3-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-4-methylphenyl]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-methylphenyl]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-methylphenyl]prop-2-enoic acid is Cc1ccc(/C=C/C(=O)O)c(OCCC2(C)CCc3c(C)c(O)c(C)c(C)c3O2)c1.
What is the InChIKey of (E)-3-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-4-methylphenyl]prop-2-enoic acid?
The InChIKey is PKMNMSCDYRNEDJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C25H30O5/c1-15-6-7-19(8-9-22(26)27)21(14-15)29-13-12-25(5)11-10-20-18(4)23(28)16(2)17(3)24(20)30-25/h6-9,14,28H,10-13H2,1-5H3,(H,26,27)/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-methylphenyl]prop-2-enoic acid?
(E)-3-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-4-methylphenyl]prop-2-enoic acid has a molecular weight of 410.51 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 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-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 44520990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).