(7Z,9Z)-3-bromo-5,5-bis[2-(2-methoxyethoxy)ethyl]-6-methylidene-11H-benzo[9]annulene

C24H33BrO4 — CID 118601142

IUPAC(7Z,9Z)-3-bromo-5,5-bis[2-(2-methoxyethoxy)ethyl]-6-methylidene-11H-benzo[9]annulene
SMILESC=C1/C=C\C=C/Cc2ccc(Br)cc2C1(CCOCCOC)CCOCCOC
InChIInChI=1S/C24H33BrO4/c1-20-7-5-4-6-8-21-9-10-22(25)19-23(21)24(20,11-13-28-17-15-26-2)12-14-29-18-16-27-3/h4-7,9-10,19H,1,8,11-18H2,2-3H3/b6-4-,7-5-
InChIKeyNJJYZEOEDGIEKA-PEPZGXQESA-N
MW465.43 g/mol
LogP5.02
Rot. Bonds12

About (7Z,9Z)-3-bromo-5,5-bis[2-(2-methoxyethoxy)ethyl]-6-methylidene-11H-benzo[9]annulene

(7Z,9Z)-3-bromo-5,5-bis[2-(2-methoxyethoxy)ethyl]-6-methylidene-11H-benzo[9]annulene (PubChem CID 118601142) has the molecular formula C24H33BrO4 and a molecular weight of 465.43 g/mol. Its IUPAC name is (7Z,9Z)-3-bromo-5,5-bis[2-(2-methoxyethoxy)ethyl]-6-methylidene-11H-benzo[9]annulene.

Molecular Properties

Compound Name(7Z,9Z)-3-bromo-5,5-bis[2-(2-methoxyethoxy)ethyl]-6-methylidene-11H-benzo[9]annulene
PubChem CID118601142
Molecular FormulaC24H33BrO4
Molecular Weight465.43 g/mol
Exact Mass464.16
IUPAC Name(7Z,9Z)-3-bromo-5,5-bis[2-(2-methoxyethoxy)ethyl]-6-methylidene-11H-benzo[9]annulene
SMILESC=C1/C=C\C=C/Cc2ccc(Br)cc2C1(CCOCCOC)CCOCCOC
InChIInChI=1S/C24H33BrO4/c1-20-7-5-4-6-8-21-9-10-22(25)19-23(21)24(20,11-13-28-17-15-26-2)12-14-29-18-16-27-3/h4-7,9-10,19H,1,8,11-18H2,2-3H3/b6-4-,7-5-
InChIKeyNJJYZEOEDGIEKA-PEPZGXQESA-N
XLogP5.02
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.43
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7Z,9Z)-3-bromo-5,5-bis[2-(2-methoxyethoxy)ethyl]-6-methylidene-11H-benzo[9]annulene?
The IUPAC name of (7Z,9Z)-3-bromo-5,5-bis[2-(2-methoxyethoxy)ethyl]-6-methylidene-11H-benzo[9]annulene (CID 118601142) is (7Z,9Z)-3-bromo-5,5-bis[2-(2-methoxyethoxy)ethyl]-6-methylidene-11H-benzo[9]annulene.
What is the SMILES notation for (7Z,9Z)-3-bromo-5,5-bis[2-(2-methoxyethoxy)ethyl]-6-methylidene-11H-benzo[9]annulene?
The canonical SMILES for (7Z,9Z)-3-bromo-5,5-bis[2-(2-methoxyethoxy)ethyl]-6-methylidene-11H-benzo[9]annulene is C=C1/C=C\C=C/Cc2ccc(Br)cc2C1(CCOCCOC)CCOCCOC.
What is the InChIKey of (7Z,9Z)-3-bromo-5,5-bis[2-(2-methoxyethoxy)ethyl]-6-methylidene-11H-benzo[9]annulene?
The InChIKey is NJJYZEOEDGIEKA-PEPZGXQESA-N. The full InChI is InChI=1S/C24H33BrO4/c1-20-7-5-4-6-8-21-9-10-22(25)19-23(21)24(20,11-13-28-17-15-26-2)12-14-29-18-16-27-3/h4-7,9-10,19H,1,8,11-18H2,2-3H3/b6-4-,7-5-.
What are the key properties of (7Z,9Z)-3-bromo-5,5-bis[2-(2-methoxyethoxy)ethyl]-6-methylidene-11H-benzo[9]annulene?
(7Z,9Z)-3-bromo-5,5-bis[2-(2-methoxyethoxy)ethyl]-6-methylidene-11H-benzo[9]annulene has a molecular weight of 465.43 g/mol, XLogP of 5.02, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z,9Z)-3-bromo-5,5-bis[2-(2-methoxyethoxy)ethyl]-6-methylidene-11H-benzo[9]annulene is sourced from PubChem (CID 118601142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).