(E)-3-[4-bromo-3,5-bis(prop-2-enoxy)phenyl]-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]prop-2-en-1-one

C28H29BrO6 — CID 25133582

IUPAC(E)-3-[4-bromo-3,5-bis(prop-2-enoxy)phenyl]-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]prop-2-en-1-one
SMILESC=CCOc1cc(OC)c(C(=O)/C=C/c2cc(OCC=C)c(Br)c(OCC=C)c2)c(OCC=C)c1
InChIInChI=1S/C28H29BrO6/c1-6-12-32-21-18-23(31-5)27(24(19-21)33-13-7-2)22(30)11-10-20-16-25(34-14-8-3)28(29)26(17-20)35-15-9-4/h6-11,16-19H,1-4,12-15H2,5H3/b11-10+
InChIKeyDTAUOISYROFHCI-ZHACJKMWSA-N
MW541.44 g/mol
LogP6.61
Rot. Bonds16

About (E)-3-[4-bromo-3,5-bis(prop-2-enoxy)phenyl]-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]prop-2-en-1-one

(E)-3-[4-bromo-3,5-bis(prop-2-enoxy)phenyl]-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]prop-2-en-1-one (PubChem CID 25133582) has the molecular formula C28H29BrO6 and a molecular weight of 541.44 g/mol. Its IUPAC name is (E)-3-[4-bromo-3,5-bis(prop-2-enoxy)phenyl]-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-bromo-3,5-bis(prop-2-enoxy)phenyl]-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]prop-2-en-1-one
PubChem CID25133582
Molecular FormulaC28H29BrO6
Molecular Weight541.44 g/mol
Exact Mass540.11
IUPAC Name(E)-3-[4-bromo-3,5-bis(prop-2-enoxy)phenyl]-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]prop-2-en-1-one
SMILESC=CCOc1cc(OC)c(C(=O)/C=C/c2cc(OCC=C)c(Br)c(OCC=C)c2)c(OCC=C)c1
InChIInChI=1S/C28H29BrO6/c1-6-12-32-21-18-23(31-5)27(24(19-21)33-13-7-2)22(30)11-10-20-16-25(34-14-8-3)28(29)26(17-20)35-15-9-4/h6-11,16-19H,1-4,12-15H2,5H3/b11-10+
InChIKeyDTAUOISYROFHCI-ZHACJKMWSA-N
XLogP6.61
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.44
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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)-3-[4-bromo-3,5-bis(prop-2-enoxy)phenyl]-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-[4-bromo-3,5-bis(prop-2-enoxy)phenyl]-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]prop-2-en-1-one (CID 25133582) is (E)-3-[4-bromo-3,5-bis(prop-2-enoxy)phenyl]-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-bromo-3,5-bis(prop-2-enoxy)phenyl]-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-bromo-3,5-bis(prop-2-enoxy)phenyl]-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]prop-2-en-1-one is C=CCOc1cc(OC)c(C(=O)/C=C/c2cc(OCC=C)c(Br)c(OCC=C)c2)c(OCC=C)c1.
What is the InChIKey of (E)-3-[4-bromo-3,5-bis(prop-2-enoxy)phenyl]-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]prop-2-en-1-one?
The InChIKey is DTAUOISYROFHCI-ZHACJKMWSA-N. The full InChI is InChI=1S/C28H29BrO6/c1-6-12-32-21-18-23(31-5)27(24(19-21)33-13-7-2)22(30)11-10-20-16-25(34-14-8-3)28(29)26(17-20)35-15-9-4/h6-11,16-19H,1-4,12-15H2,5H3/b11-10+.
What are the key properties of (E)-3-[4-bromo-3,5-bis(prop-2-enoxy)phenyl]-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]prop-2-en-1-one?
(E)-3-[4-bromo-3,5-bis(prop-2-enoxy)phenyl]-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]prop-2-en-1-one has a molecular weight of 541.44 g/mol, XLogP of 6.61, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-bromo-3,5-bis(prop-2-enoxy)phenyl]-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 25133582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).