(4Z,6E,8E)-5-[4-[2-(aziridin-1-yl)ethoxy]phenyl]-9-bromo-6-methyl-4-phenyldeca-4,6,8-trien-1-ol

C27H32BrNO2 — CID 145429992

IUPAC(4Z,6E,8E)-5-[4-[2-(aziridin-1-yl)ethoxy]phenyl]-9-bromo-6-methyl-4-phenyldeca-4,6,8-trien-1-ol
SMILESC/C(Br)=C\C=C(C)\C(=C(/CCCO)c1ccccc1)c1ccc(OCCN2CC2)cc1
InChIInChI=1S/C27H32BrNO2/c1-21(10-11-22(2)28)27(26(9-6-19-30)23-7-4-3-5-8-23)24-12-14-25(15-13-24)31-20-18-29-16-17-29/h3-5,7-8,10-15,30H,6,9,16-20H2,1-2H3/b21-10+,22-11+,27-26-
InChIKeyUYXVGULCLXAPHE-FXHWXHEBSA-N
MW482.46 g/mol
LogP6.31
Rot. Bonds11

About (4Z,6E,8E)-5-[4-[2-(aziridin-1-yl)ethoxy]phenyl]-9-bromo-6-methyl-4-phenyldeca-4,6,8-trien-1-ol

(4Z,6E,8E)-5-[4-[2-(aziridin-1-yl)ethoxy]phenyl]-9-bromo-6-methyl-4-phenyldeca-4,6,8-trien-1-ol (PubChem CID 145429992) has the molecular formula C27H32BrNO2 and a molecular weight of 482.46 g/mol. Its IUPAC name is (4Z,6E,8E)-5-[4-[2-(aziridin-1-yl)ethoxy]phenyl]-9-bromo-6-methyl-4-phenyldeca-4,6,8-trien-1-ol.

Molecular Properties

Compound Name(4Z,6E,8E)-5-[4-[2-(aziridin-1-yl)ethoxy]phenyl]-9-bromo-6-methyl-4-phenyldeca-4,6,8-trien-1-ol
PubChem CID145429992
Molecular FormulaC27H32BrNO2
Molecular Weight482.46 g/mol
Exact Mass481.16
IUPAC Name(4Z,6E,8E)-5-[4-[2-(aziridin-1-yl)ethoxy]phenyl]-9-bromo-6-methyl-4-phenyldeca-4,6,8-trien-1-ol
SMILESC/C(Br)=C\C=C(C)\C(=C(/CCCO)c1ccccc1)c1ccc(OCCN2CC2)cc1
InChIInChI=1S/C27H32BrNO2/c1-21(10-11-22(2)28)27(26(9-6-19-30)23-7-4-3-5-8-23)24-12-14-25(15-13-24)31-20-18-29-16-17-29/h3-5,7-8,10-15,30H,6,9,16-20H2,1-2H3/b21-10+,22-11+,27-26-
InChIKeyUYXVGULCLXAPHE-FXHWXHEBSA-N
XLogP6.31
TPSA32.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.46
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-5-hydroxy-1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-phenylpent-1-enyl]phenol
CID 138493073
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CID 12888164
1-[3-[4-[(E)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenoxy]propyl]pyrrolidine
CID 144608980
4-[(Z)-1-[4-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol
CID 138493051
1-[4-[3-(4-benzoylphenoxy)propyl]piperazin-1-yl]ethanone
CID 59372963
1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]ethanone
CID 39201900
4-[(Z)-1-[4-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;hydrochloride
CID 162651623
4-[(Z)-5-hydroxy-1-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-2-phenylpent-1-enyl]phenol
CID 138493021
2-(4-hydroxyphenyl)-3-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]pent-2-en-1-one
CID 67236853
1-[2-[4-[(Z)-1,2-diphenylpent-2-en-3-yl]phenoxy]ethyl]piperidine
CID 10296016
5-(4-bromophenyl)-5-[4-[2-(dimethylamino)ethoxy]phenyl]-4-phenylpent-4-en-1-ol
CID 176731772
4-[4-(2-phenoxyethyl)piperazin-1-yl]butanoic acid
CID 119134542

Frequently Asked Questions

What is the IUPAC name of (4Z,6E,8E)-5-[4-[2-(aziridin-1-yl)ethoxy]phenyl]-9-bromo-6-methyl-4-phenyldeca-4,6,8-trien-1-ol?
The IUPAC name of (4Z,6E,8E)-5-[4-[2-(aziridin-1-yl)ethoxy]phenyl]-9-bromo-6-methyl-4-phenyldeca-4,6,8-trien-1-ol (CID 145429992) is (4Z,6E,8E)-5-[4-[2-(aziridin-1-yl)ethoxy]phenyl]-9-bromo-6-methyl-4-phenyldeca-4,6,8-trien-1-ol.
What is the SMILES notation for (4Z,6E,8E)-5-[4-[2-(aziridin-1-yl)ethoxy]phenyl]-9-bromo-6-methyl-4-phenyldeca-4,6,8-trien-1-ol?
The canonical SMILES for (4Z,6E,8E)-5-[4-[2-(aziridin-1-yl)ethoxy]phenyl]-9-bromo-6-methyl-4-phenyldeca-4,6,8-trien-1-ol is C/C(Br)=C\C=C(C)\C(=C(/CCCO)c1ccccc1)c1ccc(OCCN2CC2)cc1.
What is the InChIKey of (4Z,6E,8E)-5-[4-[2-(aziridin-1-yl)ethoxy]phenyl]-9-bromo-6-methyl-4-phenyldeca-4,6,8-trien-1-ol?
The InChIKey is UYXVGULCLXAPHE-FXHWXHEBSA-N. The full InChI is InChI=1S/C27H32BrNO2/c1-21(10-11-22(2)28)27(26(9-6-19-30)23-7-4-3-5-8-23)24-12-14-25(15-13-24)31-20-18-29-16-17-29/h3-5,7-8,10-15,30H,6,9,16-20H2,1-2H3/b21-10+,22-11+,27-26-.
What are the key properties of (4Z,6E,8E)-5-[4-[2-(aziridin-1-yl)ethoxy]phenyl]-9-bromo-6-methyl-4-phenyldeca-4,6,8-trien-1-ol?
(4Z,6E,8E)-5-[4-[2-(aziridin-1-yl)ethoxy]phenyl]-9-bromo-6-methyl-4-phenyldeca-4,6,8-trien-1-ol has a molecular weight of 482.46 g/mol, XLogP of 6.31, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6E,8E)-5-[4-[2-(aziridin-1-yl)ethoxy]phenyl]-9-bromo-6-methyl-4-phenyldeca-4,6,8-trien-1-ol is sourced from PubChem (CID 145429992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).