6-bromo-1-[4-(4-ethenylphenoxy)phenyl]-2-methyl-1-phenyl-3-[(Z)-prop-1-enyl]indene

C33H27BrO — CID 154999840

IUPAC6-bromo-1-[4-(4-ethenylphenoxy)phenyl]-2-methyl-1-phenyl-3-[(Z)-prop-1-enyl]indene
SMILESC=Cc1ccc(Oc2ccc(C3(c4ccccc4)C(C)=C(/C=C\C)c4ccc(Br)cc43)cc2)cc1
InChIInChI=1S/C33H27BrO/c1-4-9-30-23(3)33(25-10-7-6-8-11-25,32-22-27(34)16-21-31(30)32)26-14-19-29(20-15-26)35-28-17-12-24(5-2)13-18-28/h4-22H,2H2,1,3H3/b9-4-
InChIKeyLCEANCYTPROGHC-WTKPLQERSA-N
MW519.48 g/mol
LogP9.58
Rot. Bonds6

About 6-bromo-1-[4-(4-ethenylphenoxy)phenyl]-2-methyl-1-phenyl-3-[(Z)-prop-1-enyl]indene

6-bromo-1-[4-(4-ethenylphenoxy)phenyl]-2-methyl-1-phenyl-3-[(Z)-prop-1-enyl]indene (PubChem CID 154999840) has the molecular formula C33H27BrO and a molecular weight of 519.48 g/mol. Its IUPAC name is 6-bromo-1-[4-(4-ethenylphenoxy)phenyl]-2-methyl-1-phenyl-3-[(Z)-prop-1-enyl]indene.

Molecular Properties

Compound Name6-bromo-1-[4-(4-ethenylphenoxy)phenyl]-2-methyl-1-phenyl-3-[(Z)-prop-1-enyl]indene
PubChem CID154999840
Molecular FormulaC33H27BrO
Molecular Weight519.48 g/mol
Exact Mass518.12
IUPAC Name6-bromo-1-[4-(4-ethenylphenoxy)phenyl]-2-methyl-1-phenyl-3-[(Z)-prop-1-enyl]indene
SMILESC=Cc1ccc(Oc2ccc(C3(c4ccccc4)C(C)=C(/C=C\C)c4ccc(Br)cc43)cc2)cc1
InChIInChI=1S/C33H27BrO/c1-4-9-30-23(3)33(25-10-7-6-8-11-25,32-22-27(34)16-21-31(30)32)26-14-19-29(20-15-26)35-28-17-12-24(5-2)13-18-28/h4-22H,2H2,1,3H3/b9-4-
InChIKeyLCEANCYTPROGHC-WTKPLQERSA-N
XLogP9.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.48
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[4-(4-ethenylphenoxy)phenyl]-2-methyl-1-phenyl-3-[(Z)-prop-1-enyl]indene?
The IUPAC name of 6-bromo-1-[4-(4-ethenylphenoxy)phenyl]-2-methyl-1-phenyl-3-[(Z)-prop-1-enyl]indene (CID 154999840) is 6-bromo-1-[4-(4-ethenylphenoxy)phenyl]-2-methyl-1-phenyl-3-[(Z)-prop-1-enyl]indene.
What is the SMILES notation for 6-bromo-1-[4-(4-ethenylphenoxy)phenyl]-2-methyl-1-phenyl-3-[(Z)-prop-1-enyl]indene?
The canonical SMILES for 6-bromo-1-[4-(4-ethenylphenoxy)phenyl]-2-methyl-1-phenyl-3-[(Z)-prop-1-enyl]indene is C=Cc1ccc(Oc2ccc(C3(c4ccccc4)C(C)=C(/C=C\C)c4ccc(Br)cc43)cc2)cc1.
What is the InChIKey of 6-bromo-1-[4-(4-ethenylphenoxy)phenyl]-2-methyl-1-phenyl-3-[(Z)-prop-1-enyl]indene?
The InChIKey is LCEANCYTPROGHC-WTKPLQERSA-N. The full InChI is InChI=1S/C33H27BrO/c1-4-9-30-23(3)33(25-10-7-6-8-11-25,32-22-27(34)16-21-31(30)32)26-14-19-29(20-15-26)35-28-17-12-24(5-2)13-18-28/h4-22H,2H2,1,3H3/b9-4-.
What are the key properties of 6-bromo-1-[4-(4-ethenylphenoxy)phenyl]-2-methyl-1-phenyl-3-[(Z)-prop-1-enyl]indene?
6-bromo-1-[4-(4-ethenylphenoxy)phenyl]-2-methyl-1-phenyl-3-[(Z)-prop-1-enyl]indene has a molecular weight of 519.48 g/mol, XLogP of 9.58, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-[4-(4-ethenylphenoxy)phenyl]-2-methyl-1-phenyl-3-[(Z)-prop-1-enyl]indene is sourced from PubChem (CID 154999840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).