3-[1,1-bis[4-[2-(azepan-1-yl)ethoxy]phenyl]but-1-en-2-yl]benzoic acid

C39H50N2O4 — CID 132566962

IUPAC3-[1,1-bis[4-[2-(azepan-1-yl)ethoxy]phenyl]but-1-en-2-yl]benzoic acid
SMILESCCC(=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1)c1cccc(C(=O)O)c1
InChIInChI=1S/C39H50N2O4/c1-2-37(33-12-11-13-34(30-33)39(42)43)38(31-14-18-35(19-15-31)44-28-26-40-22-7-3-4-8-23-40)32-16-20-36(21-17-32)45-29-27-41-24-9-5-6-10-25-41/h11-21,30H,2-10,22-29H2,1H3,(H,42,43)
InChIKeyGGYJDDYGIQXCOD-UHFFFAOYSA-N
MW610.84 g/mol
LogP8.26
Rot. Bonds13

About 3-[1,1-bis[4-[2-(azepan-1-yl)ethoxy]phenyl]but-1-en-2-yl]benzoic acid

3-[1,1-bis[4-[2-(azepan-1-yl)ethoxy]phenyl]but-1-en-2-yl]benzoic acid (PubChem CID 132566962) has the molecular formula C39H50N2O4 and a molecular weight of 610.84 g/mol. Its IUPAC name is 3-[1,1-bis[4-[2-(azepan-1-yl)ethoxy]phenyl]but-1-en-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[1,1-bis[4-[2-(azepan-1-yl)ethoxy]phenyl]but-1-en-2-yl]benzoic acid
PubChem CID132566962
Molecular FormulaC39H50N2O4
Molecular Weight610.84 g/mol
Exact Mass610.38
IUPAC Name3-[1,1-bis[4-[2-(azepan-1-yl)ethoxy]phenyl]but-1-en-2-yl]benzoic acid
SMILESCCC(=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1)c1cccc(C(=O)O)c1
InChIInChI=1S/C39H50N2O4/c1-2-37(33-12-11-13-34(30-33)39(42)43)38(31-14-18-35(19-15-31)44-28-26-40-22-7-3-4-8-23-40)32-16-20-36(21-17-32)45-29-27-41-24-9-5-6-10-25-41/h11-21,30H,2-10,22-29H2,1H3,(H,42,43)
InChIKeyGGYJDDYGIQXCOD-UHFFFAOYSA-N
XLogP8.26
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.84
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[4-[(E)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenoxy]propyl]pyrrolidine
CID 144608980
4-[(Z)-2-phenyl-1-[3-(2-piperidin-1-ylethoxy)phenyl]but-1-enyl]phenol
CID 166628462
3-[2-(azocan-1-yl)ethoxy]benzoic acid
CID 43532593
1-[2-[3-[2-ethyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenoxy]ethyl]pyrrolidine
CID 132508115
1-[9-[4-[(E)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]nonyl]pyrrolidine
CID 10699116
ethane;4-(2-piperidin-1-ylethoxy)benzoic acid
CID 142014809
1-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-4-methylpiperazine
CID 12888164
2-(4-hydroxyphenyl)-3-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]pent-2-en-1-one
CID 67236853
1-[3-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]propyl]pyrrolidine
CID 67686022
1-[2-[4-[(Z)-1,2-diphenylpent-2-en-3-yl]phenoxy]ethyl]piperidine
CID 10296016
4-[4-(2-piperidin-1-ylethoxy)phenyl]benzoic acid
CID 19085087
1-[2-[4-(2-benzyl-1-phenylbut-1-enyl)phenoxy]ethyl]piperidine
CID 70142376

Frequently Asked Questions

What is the IUPAC name of 3-[1,1-bis[4-[2-(azepan-1-yl)ethoxy]phenyl]but-1-en-2-yl]benzoic acid?
The IUPAC name of 3-[1,1-bis[4-[2-(azepan-1-yl)ethoxy]phenyl]but-1-en-2-yl]benzoic acid (CID 132566962) is 3-[1,1-bis[4-[2-(azepan-1-yl)ethoxy]phenyl]but-1-en-2-yl]benzoic acid.
What is the SMILES notation for 3-[1,1-bis[4-[2-(azepan-1-yl)ethoxy]phenyl]but-1-en-2-yl]benzoic acid?
The canonical SMILES for 3-[1,1-bis[4-[2-(azepan-1-yl)ethoxy]phenyl]but-1-en-2-yl]benzoic acid is CCC(=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[1,1-bis[4-[2-(azepan-1-yl)ethoxy]phenyl]but-1-en-2-yl]benzoic acid?
The InChIKey is GGYJDDYGIQXCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50N2O4/c1-2-37(33-12-11-13-34(30-33)39(42)43)38(31-14-18-35(19-15-31)44-28-26-40-22-7-3-4-8-23-40)32-16-20-36(21-17-32)45-29-27-41-24-9-5-6-10-25-41/h11-21,30H,2-10,22-29H2,1H3,(H,42,43).
What are the key properties of 3-[1,1-bis[4-[2-(azepan-1-yl)ethoxy]phenyl]but-1-en-2-yl]benzoic acid?
3-[1,1-bis[4-[2-(azepan-1-yl)ethoxy]phenyl]but-1-en-2-yl]benzoic acid has a molecular weight of 610.84 g/mol, XLogP of 8.26, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,1-bis[4-[2-(azepan-1-yl)ethoxy]phenyl]but-1-en-2-yl]benzoic acid is sourced from PubChem (CID 132566962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).