[(1R,3E)-1-[2-(2-hydroxyethoxy)phenyl]-5-(methoxymethyl)-4-quinolin-3-ylhexa-3,5-dienyl] acetate

C27H29NO5 — CID 23806201

IUPAC[(1R,3E)-1-[2-(2-hydroxyethoxy)phenyl]-5-(methoxymethyl)-4-quinolin-3-ylhexa-3,5-dienyl] acetate
SMILESC=C(COC)/C(=C/C[C@@H](OC(C)=O)c1ccccc1OCCO)c1cnc2ccccc2c1
InChIInChI=1S/C27H29NO5/c1-19(18-31-3)23(22-16-21-8-4-6-10-25(21)28-17-22)12-13-27(33-20(2)30)24-9-5-7-11-26(24)32-15-14-29/h4-12,16-17,27,29H,1,13-15,18H2,2-3H3/b23-12-/t27-/m1/s1
InChIKeyVTXFGVDKBIUEEP-TWBUYNNTSA-N
MW447.53 g/mol
LogP4.89
Rot. Bonds11

About [(1R,3E)-1-[2-(2-hydroxyethoxy)phenyl]-5-(methoxymethyl)-4-quinolin-3-ylhexa-3,5-dienyl] acetate

[(1R,3E)-1-[2-(2-hydroxyethoxy)phenyl]-5-(methoxymethyl)-4-quinolin-3-ylhexa-3,5-dienyl] acetate (PubChem CID 23806201) has the molecular formula C27H29NO5 and a molecular weight of 447.53 g/mol. Its IUPAC name is [(1R,3E)-1-[2-(2-hydroxyethoxy)phenyl]-5-(methoxymethyl)-4-quinolin-3-ylhexa-3,5-dienyl] acetate.

Molecular Properties

Compound Name[(1R,3E)-1-[2-(2-hydroxyethoxy)phenyl]-5-(methoxymethyl)-4-quinolin-3-ylhexa-3,5-dienyl] acetate
PubChem CID23806201
Molecular FormulaC27H29NO5
Molecular Weight447.53 g/mol
Exact Mass447.20
IUPAC Name[(1R,3E)-1-[2-(2-hydroxyethoxy)phenyl]-5-(methoxymethyl)-4-quinolin-3-ylhexa-3,5-dienyl] acetate
SMILESC=C(COC)/C(=C/C[C@@H](OC(C)=O)c1ccccc1OCCO)c1cnc2ccccc2c1
InChIInChI=1S/C27H29NO5/c1-19(18-31-3)23(22-16-21-8-4-6-10-25(21)28-17-22)12-13-27(33-20(2)30)24-9-5-7-11-26(24)32-15-14-29/h4-12,16-17,27,29H,1,13-15,18H2,2-3H3/b23-12-/t27-/m1/s1
InChIKeyVTXFGVDKBIUEEP-TWBUYNNTSA-N
XLogP4.89
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,3E)-1-[2-(2-hydroxyethoxy)phenyl]-5-(methoxymethyl)-4-quinolin-3-ylhexa-3,5-dienyl] acetate?
The IUPAC name of [(1R,3E)-1-[2-(2-hydroxyethoxy)phenyl]-5-(methoxymethyl)-4-quinolin-3-ylhexa-3,5-dienyl] acetate (CID 23806201) is [(1R,3E)-1-[2-(2-hydroxyethoxy)phenyl]-5-(methoxymethyl)-4-quinolin-3-ylhexa-3,5-dienyl] acetate.
What is the SMILES notation for [(1R,3E)-1-[2-(2-hydroxyethoxy)phenyl]-5-(methoxymethyl)-4-quinolin-3-ylhexa-3,5-dienyl] acetate?
The canonical SMILES for [(1R,3E)-1-[2-(2-hydroxyethoxy)phenyl]-5-(methoxymethyl)-4-quinolin-3-ylhexa-3,5-dienyl] acetate is C=C(COC)/C(=C/C[C@@H](OC(C)=O)c1ccccc1OCCO)c1cnc2ccccc2c1.
What is the InChIKey of [(1R,3E)-1-[2-(2-hydroxyethoxy)phenyl]-5-(methoxymethyl)-4-quinolin-3-ylhexa-3,5-dienyl] acetate?
The InChIKey is VTXFGVDKBIUEEP-TWBUYNNTSA-N. The full InChI is InChI=1S/C27H29NO5/c1-19(18-31-3)23(22-16-21-8-4-6-10-25(21)28-17-22)12-13-27(33-20(2)30)24-9-5-7-11-26(24)32-15-14-29/h4-12,16-17,27,29H,1,13-15,18H2,2-3H3/b23-12-/t27-/m1/s1.
What are the key properties of [(1R,3E)-1-[2-(2-hydroxyethoxy)phenyl]-5-(methoxymethyl)-4-quinolin-3-ylhexa-3,5-dienyl] acetate?
[(1R,3E)-1-[2-(2-hydroxyethoxy)phenyl]-5-(methoxymethyl)-4-quinolin-3-ylhexa-3,5-dienyl] acetate has a molecular weight of 447.53 g/mol, XLogP of 4.89, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3E)-1-[2-(2-hydroxyethoxy)phenyl]-5-(methoxymethyl)-4-quinolin-3-ylhexa-3,5-dienyl] acetate is sourced from PubChem (CID 23806201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).