3-[1-chloro-2-[4-[4-(diethylamino)butoxy]phenyl]-2-phenylethenyl]phenol

C28H32ClNO2 — CID 54155366

IUPAC3-[1-chloro-2-[4-[4-(diethylamino)butoxy]phenyl]-2-phenylethenyl]phenol
SMILESCCN(CC)CCCCOc1ccc(C(=C(Cl)c2cccc(O)c2)c2ccccc2)cc1
InChIInChI=1S/C28H32ClNO2/c1-3-30(4-2)19-8-9-20-32-26-17-15-23(16-18-26)27(22-11-6-5-7-12-22)28(29)24-13-10-14-25(31)21-24/h5-7,10-18,21,31H,3-4,8-9,19-20H2,1-2H3
InChIKeyOKRCQVYCJIIMMJ-UHFFFAOYSA-N
MW450.02 g/mol
LogP7.05
Rot. Bonds11

About 3-[1-chloro-2-[4-[4-(diethylamino)butoxy]phenyl]-2-phenylethenyl]phenol

3-[1-chloro-2-[4-[4-(diethylamino)butoxy]phenyl]-2-phenylethenyl]phenol (PubChem CID 54155366) has the molecular formula C28H32ClNO2 and a molecular weight of 450.02 g/mol. Its IUPAC name is 3-[1-chloro-2-[4-[4-(diethylamino)butoxy]phenyl]-2-phenylethenyl]phenol.

Molecular Properties

Compound Name3-[1-chloro-2-[4-[4-(diethylamino)butoxy]phenyl]-2-phenylethenyl]phenol
PubChem CID54155366
Molecular FormulaC28H32ClNO2
Molecular Weight450.02 g/mol
Exact Mass449.21
IUPAC Name3-[1-chloro-2-[4-[4-(diethylamino)butoxy]phenyl]-2-phenylethenyl]phenol
SMILESCCN(CC)CCCCOc1ccc(C(=C(Cl)c2cccc(O)c2)c2ccccc2)cc1
InChIInChI=1S/C28H32ClNO2/c1-3-30(4-2)19-8-9-20-32-26-17-15-23(16-18-26)27(22-11-6-5-7-12-22)28(29)24-13-10-14-25(31)21-24/h5-7,10-18,21,31H,3-4,8-9,19-20H2,1-2H3
InChIKeyOKRCQVYCJIIMMJ-UHFFFAOYSA-N
XLogP7.05
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.02
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(Z)-2-chloro-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylethenyl]phenol
CID 71494458
9-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylnonan-1-amine
CID 54293078
4-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-dipropylbutan-1-amine
CID 85451941
2-[4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine;hydrobromide
CID 157036879
4-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylbutan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 131720338
1-[(Z)-2-chloro-1,2-diphenylethenyl]-4-(5-chloropentoxy)benzene
CID 21469834
2-[4-[(Z)-1,2-diphenylprop-1-enyl]phenoxy]-N,N-diethylethanamine
CID 145071342
3-[3-[(E)-2-chloro-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylethenyl]phenoxy]carbonyl-3-hydroxypentanedioic acid
CID 163928618
4-[(E)-4-chloro-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 177495982
bis(3-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol);hydrochloride
CID 174812460
N,N-diethyl-4-naphthalen-2-yloxybutan-1-amine
CID 5333118
2-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid;molecular hydrogen
CID 159690868

Frequently Asked Questions

What is the IUPAC name of 3-[1-chloro-2-[4-[4-(diethylamino)butoxy]phenyl]-2-phenylethenyl]phenol?
The IUPAC name of 3-[1-chloro-2-[4-[4-(diethylamino)butoxy]phenyl]-2-phenylethenyl]phenol (CID 54155366) is 3-[1-chloro-2-[4-[4-(diethylamino)butoxy]phenyl]-2-phenylethenyl]phenol.
What is the SMILES notation for 3-[1-chloro-2-[4-[4-(diethylamino)butoxy]phenyl]-2-phenylethenyl]phenol?
The canonical SMILES for 3-[1-chloro-2-[4-[4-(diethylamino)butoxy]phenyl]-2-phenylethenyl]phenol is CCN(CC)CCCCOc1ccc(C(=C(Cl)c2cccc(O)c2)c2ccccc2)cc1.
What is the InChIKey of 3-[1-chloro-2-[4-[4-(diethylamino)butoxy]phenyl]-2-phenylethenyl]phenol?
The InChIKey is OKRCQVYCJIIMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClNO2/c1-3-30(4-2)19-8-9-20-32-26-17-15-23(16-18-26)27(22-11-6-5-7-12-22)28(29)24-13-10-14-25(31)21-24/h5-7,10-18,21,31H,3-4,8-9,19-20H2,1-2H3.
What are the key properties of 3-[1-chloro-2-[4-[4-(diethylamino)butoxy]phenyl]-2-phenylethenyl]phenol?
3-[1-chloro-2-[4-[4-(diethylamino)butoxy]phenyl]-2-phenylethenyl]phenol has a molecular weight of 450.02 g/mol, XLogP of 7.05, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-chloro-2-[4-[4-(diethylamino)butoxy]phenyl]-2-phenylethenyl]phenol is sourced from PubChem (CID 54155366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).