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

C24H28O5 — CID 44520989

IUPAC(E)-3-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]prop-2-enoic acid
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(CCOc1ccccc1/C=C/C(=O)O)O2
InChIInChI=1S/C24H28O5/c1-15-16(2)23-19(17(3)22(15)27)11-12-24(4,29-23)13-14-28-20-8-6-5-7-18(20)9-10-21(25)26/h5-10,27H,11-14H2,1-4H3,(H,25,26)/b10-9+
InChIKeyFFXXDYJVLLGASF-MDZDMXLPSA-N
MW396.48 g/mol
LogP4.97
Rot. Bonds6

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

(E)-3-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 44520989) has the molecular formula C24H28O5 and a molecular weight of 396.48 g/mol. Its IUPAC name is (E)-3-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]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]phenyl]prop-2-enoic acid
PubChem CID44520989
Molecular FormulaC24H28O5
Molecular Weight396.48 g/mol
Exact Mass396.19
IUPAC Name(E)-3-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]prop-2-enoic acid
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(CCOc1ccccc1/C=C/C(=O)O)O2
InChIInChI=1S/C24H28O5/c1-15-16(2)23-19(17(3)22(15)27)11-12-24(4,29-23)13-14-28-20-8-6-5-7-18(20)9-10-21(25)26/h5-10,27H,11-14H2,1-4H3,(H,25,26)/b10-9+
InChIKeyFFXXDYJVLLGASF-MDZDMXLPSA-N
XLogP4.97
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 54.97
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]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]phenyl]prop-2-enoic acid (CID 44520989) is (E)-3-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]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]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]phenyl]prop-2-enoic acid is Cc1c(C)c2c(c(C)c1O)CCC(C)(CCOc1ccccc1/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]phenyl]prop-2-enoic acid?
The InChIKey is FFXXDYJVLLGASF-MDZDMXLPSA-N. The full InChI is InChI=1S/C24H28O5/c1-15-16(2)23-19(17(3)22(15)27)11-12-24(4,29-23)13-14-28-20-8-6-5-7-18(20)9-10-21(25)26/h5-10,27H,11-14H2,1-4H3,(H,25,26)/b10-9+.
What are the key properties of (E)-3-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]prop-2-enoic acid?
(E)-3-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 396.48 g/mol, XLogP of 4.97, 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]phenyl]prop-2-enoic acid is sourced from PubChem (CID 44520989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).