(E)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)-3-(morpholin-4-ylmethyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one

C24H29NO4S — CID 44578592

IUPAC(E)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)-3-(morpholin-4-ylmethyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
SMILESCC(C)=CCOc1ccc(C(=O)/C=C/c2sccc2C)c(O)c1CN1CCOCC1
InChIInChI=1S/C24H29NO4S/c1-17(2)8-12-29-22-6-4-19(21(26)5-7-23-18(3)9-15-30-23)24(27)20(22)16-25-10-13-28-14-11-25/h4-9,15,27H,10-14,16H2,1-3H3/b7-5+
InChIKeyGVQJYSOXRPOPBG-FNORWQNLSA-N
MW427.57 g/mol
LogP4.84
Rot. Bonds8

About (E)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)-3-(morpholin-4-ylmethyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one

(E)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)-3-(morpholin-4-ylmethyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one (PubChem CID 44578592) has the molecular formula C24H29NO4S and a molecular weight of 427.57 g/mol. Its IUPAC name is (E)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)-3-(morpholin-4-ylmethyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)-3-(morpholin-4-ylmethyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
PubChem CID44578592
Molecular FormulaC24H29NO4S
Molecular Weight427.57 g/mol
Exact Mass427.18
IUPAC Name(E)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)-3-(morpholin-4-ylmethyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
SMILESCC(C)=CCOc1ccc(C(=O)/C=C/c2sccc2C)c(O)c1CN1CCOCC1
InChIInChI=1S/C24H29NO4S/c1-17(2)8-12-29-22-6-4-19(21(26)5-7-23-18(3)9-15-30-23)24(27)20(22)16-25-10-13-28-14-11-25/h4-9,15,27H,10-14,16H2,1-3H3/b7-5+
InChIKeyGVQJYSOXRPOPBG-FNORWQNLSA-N
XLogP4.84
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)-3-(morpholin-4-ylmethyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)-3-(morpholin-4-ylmethyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one (CID 44578592) is (E)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)-3-(morpholin-4-ylmethyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)-3-(morpholin-4-ylmethyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)-3-(morpholin-4-ylmethyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one is CC(C)=CCOc1ccc(C(=O)/C=C/c2sccc2C)c(O)c1CN1CCOCC1.
What is the InChIKey of (E)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)-3-(morpholin-4-ylmethyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is GVQJYSOXRPOPBG-FNORWQNLSA-N. The full InChI is InChI=1S/C24H29NO4S/c1-17(2)8-12-29-22-6-4-19(21(26)5-7-23-18(3)9-15-30-23)24(27)20(22)16-25-10-13-28-14-11-25/h4-9,15,27H,10-14,16H2,1-3H3/b7-5+.
What are the key properties of (E)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)-3-(morpholin-4-ylmethyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
(E)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)-3-(morpholin-4-ylmethyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 427.57 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)-3-(morpholin-4-ylmethyl)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 44578592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).