(E)-3-(3-bromophenyl)-1-[2-hydroxy-4,6-bis(methoxymethoxy)-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-one

C24H28BrNO6 — CID 25208635

IUPAC(E)-3-(3-bromophenyl)-1-[2-hydroxy-4,6-bis(methoxymethoxy)-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-one
SMILESCOCOc1cc(OCOC)c(C(=O)/C=C/c2cccc(Br)c2)c(O)c1CN1CCCC1
InChIInChI=1S/C24H28BrNO6/c1-29-15-31-21-13-22(32-16-30-2)23(24(28)19(21)14-26-10-3-4-11-26)20(27)9-8-17-6-5-7-18(25)12-17/h5-9,12-13,28H,3-4,10-11,14-16H2,1-2H3/b9-8+
InChIKeyMRGSMFPDMZTBRR-CMDGGOBGSA-N
MW506.39 g/mol
LogP4.61
Rot. Bonds11

About (E)-3-(3-bromophenyl)-1-[2-hydroxy-4,6-bis(methoxymethoxy)-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-one

(E)-3-(3-bromophenyl)-1-[2-hydroxy-4,6-bis(methoxymethoxy)-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-one (PubChem CID 25208635) has the molecular formula C24H28BrNO6 and a molecular weight of 506.39 g/mol. Its IUPAC name is (E)-3-(3-bromophenyl)-1-[2-hydroxy-4,6-bis(methoxymethoxy)-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-bromophenyl)-1-[2-hydroxy-4,6-bis(methoxymethoxy)-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-one
PubChem CID25208635
Molecular FormulaC24H28BrNO6
Molecular Weight506.39 g/mol
Exact Mass505.11
IUPAC Name(E)-3-(3-bromophenyl)-1-[2-hydroxy-4,6-bis(methoxymethoxy)-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-one
SMILESCOCOc1cc(OCOC)c(C(=O)/C=C/c2cccc(Br)c2)c(O)c1CN1CCCC1
InChIInChI=1S/C24H28BrNO6/c1-29-15-31-21-13-22(32-16-30-2)23(24(28)19(21)14-26-10-3-4-11-26)20(27)9-8-17-6-5-7-18(25)12-17/h5-9,12-13,28H,3-4,10-11,14-16H2,1-2H3/b9-8+
InChIKeyMRGSMFPDMZTBRR-CMDGGOBGSA-N
XLogP4.61
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.39
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3-bromophenyl)-1-[2-hydroxy-4,6-dimethoxy-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one
CID 46226339
3-(4-bromophenyl)-1-[2-hydroxy-4,6-dimethoxy-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one
CID 90701455
(E)-3-(3-chlorophenyl)-1-[2-hydroxy-6-methoxy-4-methyl-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one
CID 138507968
(E)-1-[3-(diethylaminomethyl)-2-hydroxy-4,6-bis(methoxymethoxy)phenyl]-3-phenylprop-2-en-1-one
CID 25208788
1-[2-hydroxy-4,6-bis(methoxymethoxy)-3-(3-methylbut-3-enyl)phenyl]-3-[4-methoxy-3-(methoxymethoxy)phenyl]prop-2-en-1-one
CID 168878103
3-hydroxy-5-methoxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-2-(piperidin-1-ylmethyl)benzaldehyde
CID 89012569
(E)-1-[2-hydroxy-6-methoxy-4-methyl-3-(morpholin-4-ylmethyl)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 138507962
(E)-3-(3-fluorophenyl)-1-[4-methoxy-2,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one
CID 167445564
(E)-3-(3-bromophenyl)-N-methyl-N-[3-(piperidin-1-ylmethyl)phenyl]prop-2-enamide
CID 143173911
1-[2-hydroxy-6-(methoxymethoxy)phenyl]-3-[4-methoxy-3-(methoxymethoxy)phenyl]prop-2-en-1-one
CID 123861395
(E)-3-(3-bromophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2420624
(E)-1-(3-bromophenyl)-3-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]prop-2-en-1-one
CID 19550945

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromophenyl)-1-[2-hydroxy-4,6-bis(methoxymethoxy)-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3-bromophenyl)-1-[2-hydroxy-4,6-bis(methoxymethoxy)-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-one (CID 25208635) is (E)-3-(3-bromophenyl)-1-[2-hydroxy-4,6-bis(methoxymethoxy)-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-bromophenyl)-1-[2-hydroxy-4,6-bis(methoxymethoxy)-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-bromophenyl)-1-[2-hydroxy-4,6-bis(methoxymethoxy)-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-one is COCOc1cc(OCOC)c(C(=O)/C=C/c2cccc(Br)c2)c(O)c1CN1CCCC1.
What is the InChIKey of (E)-3-(3-bromophenyl)-1-[2-hydroxy-4,6-bis(methoxymethoxy)-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-one?
The InChIKey is MRGSMFPDMZTBRR-CMDGGOBGSA-N. The full InChI is InChI=1S/C24H28BrNO6/c1-29-15-31-21-13-22(32-16-30-2)23(24(28)19(21)14-26-10-3-4-11-26)20(27)9-8-17-6-5-7-18(25)12-17/h5-9,12-13,28H,3-4,10-11,14-16H2,1-2H3/b9-8+.
What are the key properties of (E)-3-(3-bromophenyl)-1-[2-hydroxy-4,6-bis(methoxymethoxy)-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-one?
(E)-3-(3-bromophenyl)-1-[2-hydroxy-4,6-bis(methoxymethoxy)-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-one has a molecular weight of 506.39 g/mol, XLogP of 4.61, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromophenyl)-1-[2-hydroxy-4,6-bis(methoxymethoxy)-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 25208635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).