4-[1-[4-(2-aminoethoxy)phenyl]-2-(5-chlorothiophen-3-yl)but-1-enyl]phenol

C22H22ClNO2S — CID 123738243

IUPAC4-[1-[4-(2-aminoethoxy)phenyl]-2-(5-chlorothiophen-3-yl)but-1-enyl]phenol
SMILESCCC(=C(c1ccc(O)cc1)c1ccc(OCCN)cc1)c1csc(Cl)c1
InChIInChI=1S/C22H22ClNO2S/c1-2-20(17-13-21(23)27-14-17)22(15-3-7-18(25)8-4-15)16-5-9-19(10-6-16)26-12-11-24/h3-10,13-14,25H,2,11-12,24H2,1H3
InChIKeyGORKPLODPDUOJR-UHFFFAOYSA-N
MW399.94 g/mol
LogP5.81
Rot. Bonds7

About 4-[1-[4-(2-aminoethoxy)phenyl]-2-(5-chlorothiophen-3-yl)but-1-enyl]phenol

4-[1-[4-(2-aminoethoxy)phenyl]-2-(5-chlorothiophen-3-yl)but-1-enyl]phenol (PubChem CID 123738243) has the molecular formula C22H22ClNO2S and a molecular weight of 399.94 g/mol. Its IUPAC name is 4-[1-[4-(2-aminoethoxy)phenyl]-2-(5-chlorothiophen-3-yl)but-1-enyl]phenol.

Molecular Properties

Compound Name4-[1-[4-(2-aminoethoxy)phenyl]-2-(5-chlorothiophen-3-yl)but-1-enyl]phenol
PubChem CID123738243
Molecular FormulaC22H22ClNO2S
Molecular Weight399.94 g/mol
Exact Mass399.11
IUPAC Name4-[1-[4-(2-aminoethoxy)phenyl]-2-(5-chlorothiophen-3-yl)but-1-enyl]phenol
SMILESCCC(=C(c1ccc(O)cc1)c1ccc(OCCN)cc1)c1csc(Cl)c1
InChIInChI=1S/C22H22ClNO2S/c1-2-20(17-13-21(23)27-14-17)22(15-3-7-18(25)8-4-15)16-5-9-19(10-6-16)26-12-11-24/h3-10,13-14,25H,2,11-12,24H2,1H3
InChIKeyGORKPLODPDUOJR-UHFFFAOYSA-N
XLogP5.81
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.94
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(E)-1-[4-(2-aminoethoxy)phenyl]-1-(4-hydroxyphenyl)but-1-en-2-yl]phenol
CID 73386689
2-[4-[(Z)-1-(4-chlorophenyl)-2-(4-methoxyphenyl)but-1-enyl]phenoxy]ethanamine
CID 171715851
4-[2-[4-(4-hydroxybutoxy)phenyl]-1-(4-hydroxyphenyl)but-1-enyl]phenol
CID 16743767
4-[(Z)-1-[4-(2-chloroethoxy)phenyl]-2-phenylbut-1-enyl]phenol
CID 6372844
4-[1-[4-(2-aminoethoxy)phenyl]-4-chloro-1-phenylbut-1-en-2-yl]phenol
CID 165015784
4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-methylphenyl)but-1-enyl]phenol
CID 70452979
4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol;hydrochloride
CID 54613017
4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-methoxyphenyl)but-1-enyl]phenol
CID 15819111
CID 11365344
CID 11365344
CID 134982982
CID 134982982
4-[4-(4-dodecoxyphenyl)hex-3-en-3-yl]phenol
CID 72958463
2-[4-[1,1-bis(4-hydroxyphenyl)but-1-en-2-yl]phenoxy]acetic acid
CID 10620416

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(2-aminoethoxy)phenyl]-2-(5-chlorothiophen-3-yl)but-1-enyl]phenol?
The IUPAC name of 4-[1-[4-(2-aminoethoxy)phenyl]-2-(5-chlorothiophen-3-yl)but-1-enyl]phenol (CID 123738243) is 4-[1-[4-(2-aminoethoxy)phenyl]-2-(5-chlorothiophen-3-yl)but-1-enyl]phenol.
What is the SMILES notation for 4-[1-[4-(2-aminoethoxy)phenyl]-2-(5-chlorothiophen-3-yl)but-1-enyl]phenol?
The canonical SMILES for 4-[1-[4-(2-aminoethoxy)phenyl]-2-(5-chlorothiophen-3-yl)but-1-enyl]phenol is CCC(=C(c1ccc(O)cc1)c1ccc(OCCN)cc1)c1csc(Cl)c1.
What is the InChIKey of 4-[1-[4-(2-aminoethoxy)phenyl]-2-(5-chlorothiophen-3-yl)but-1-enyl]phenol?
The InChIKey is GORKPLODPDUOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO2S/c1-2-20(17-13-21(23)27-14-17)22(15-3-7-18(25)8-4-15)16-5-9-19(10-6-16)26-12-11-24/h3-10,13-14,25H,2,11-12,24H2,1H3.
What are the key properties of 4-[1-[4-(2-aminoethoxy)phenyl]-2-(5-chlorothiophen-3-yl)but-1-enyl]phenol?
4-[1-[4-(2-aminoethoxy)phenyl]-2-(5-chlorothiophen-3-yl)but-1-enyl]phenol has a molecular weight of 399.94 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(2-aminoethoxy)phenyl]-2-(5-chlorothiophen-3-yl)but-1-enyl]phenol is sourced from PubChem (CID 123738243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).