3-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylpropan-1-amine

C27H30INO — CID 67686127

IUPAC3-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylpropan-1-amine
SMILESCC/C(=C(/c1ccc(I)cc1)c1ccc(OCCCN(C)C)cc1)c1ccccc1
InChIInChI=1S/C27H30INO/c1-4-26(21-9-6-5-7-10-21)27(22-11-15-24(28)16-12-22)23-13-17-25(18-14-23)30-20-8-19-29(2)3/h5-7,9-18H,4,8,19-20H2,1-3H3/b27-26+
InChIKeyGHWQLKYWYYHBMT-CYYJNZCTSA-N
MW511.45 g/mol
LogP6.99
Rot. Bonds9

About 3-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylpropan-1-amine

3-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylpropan-1-amine (PubChem CID 67686127) has the molecular formula C27H30INO and a molecular weight of 511.45 g/mol. Its IUPAC name is 3-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylpropan-1-amine
PubChem CID67686127
Molecular FormulaC27H30INO
Molecular Weight511.45 g/mol
Exact Mass511.14
IUPAC Name3-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylpropan-1-amine
SMILESCC/C(=C(/c1ccc(I)cc1)c1ccc(OCCCN(C)C)cc1)c1ccccc1
InChIInChI=1S/C27H30INO/c1-4-26(21-9-6-5-7-10-21)27(22-11-15-24(28)16-12-22)23-13-17-25(18-14-23)30-20-8-19-29(2)3/h5-7,9-18H,4,8,19-20H2,1-3H3/b27-26+
InChIKeyGHWQLKYWYYHBMT-CYYJNZCTSA-N
XLogP6.99
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.45
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(Z)-1-[4-[6-(dimethylamino)hexoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 70452870
N,N-dimethyl-2-[4-[(Z)-1-(4-methylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine
CID 3037296
1-butoxy-4-[(Z)-1,2-diphenylbut-1-enyl]benzene
CID 149186227
1-[3-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]propyl]pyrrolidine
CID 67686022
CID 123937819
CID 123937819
1-[2-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-1-oxidopyrrolidin-1-ium
CID 87912681
2-[4-[1-(3-bromophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 139774945
[4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate
CID 6263876
3-[4-[(Z)-1-(4-chlorophenyl)-2-(4-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylpropan-1-amine
CID 155806144
N,N-dimethyl-2-[4-[(E)-1-(4-methylsulfinylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine
CID 14509105
2-[4-[(E)-1-(3-methoxyphenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 177403376
bis(3-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol);hydrochloride
CID 174812460

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylpropan-1-amine (CID 67686127) is 3-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylpropan-1-amine is CC/C(=C(/c1ccc(I)cc1)c1ccc(OCCCN(C)C)cc1)c1ccccc1.
What is the InChIKey of 3-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylpropan-1-amine?
The InChIKey is GHWQLKYWYYHBMT-CYYJNZCTSA-N. The full InChI is InChI=1S/C27H30INO/c1-4-26(21-9-6-5-7-10-21)27(22-11-15-24(28)16-12-22)23-13-17-25(18-14-23)30-20-8-19-29(2)3/h5-7,9-18H,4,8,19-20H2,1-3H3/b27-26+.
What are the key properties of 3-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylpropan-1-amine?
3-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylpropan-1-amine has a molecular weight of 511.45 g/mol, XLogP of 6.99, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 67686127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).