3-[4-[6-(2,4-diaminophenoxy)hexoxy]phenyl]-1-phenylprop-2-en-1-one

C27H30N2O3 — CID 67045783

IUPAC3-[4-[6-(2,4-diaminophenoxy)hexoxy]phenyl]-1-phenylprop-2-en-1-one
SMILESNc1ccc(OCCCCCCOc2ccc(C=CC(=O)c3ccccc3)cc2)c(N)c1
InChIInChI=1S/C27H30N2O3/c28-23-13-17-27(25(29)20-23)32-19-7-2-1-6-18-31-24-14-10-21(11-15-24)12-16-26(30)22-8-4-3-5-9-22/h3-5,8-17,20H,1-2,6-7,18-19,28-29H2
InChIKeyXTOSOIKWDSANOW-UHFFFAOYSA-N
MW430.55 g/mol
LogP5.77
Rot. Bonds12

About 3-[4-[6-(2,4-diaminophenoxy)hexoxy]phenyl]-1-phenylprop-2-en-1-one

3-[4-[6-(2,4-diaminophenoxy)hexoxy]phenyl]-1-phenylprop-2-en-1-one (PubChem CID 67045783) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is 3-[4-[6-(2,4-diaminophenoxy)hexoxy]phenyl]-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name3-[4-[6-(2,4-diaminophenoxy)hexoxy]phenyl]-1-phenylprop-2-en-1-one
PubChem CID67045783
Molecular FormulaC27H30N2O3
Molecular Weight430.55 g/mol
Exact Mass430.23
IUPAC Name3-[4-[6-(2,4-diaminophenoxy)hexoxy]phenyl]-1-phenylprop-2-en-1-one
SMILESNc1ccc(OCCCCCCOc2ccc(C=CC(=O)c3ccccc3)cc2)c(N)c1
InChIInChI=1S/C27H30N2O3/c28-23-13-17-27(25(29)20-23)32-19-7-2-1-6-18-31-24-14-10-21(11-15-24)12-16-26(30)22-8-4-3-5-9-22/h3-5,8-17,20H,1-2,6-7,18-19,28-29H2
InChIKeyXTOSOIKWDSANOW-UHFFFAOYSA-N
XLogP5.77
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[4-[3-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-1-phenylprop-2-en-1-one
CID 92531173
2,10-bis[6-[4-(3-oxo-3-phenylprop-1-enyl)phenoxy]hexoxy]-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-5,7,14,16-tetrone
CID 90887541
1-(4-aminophenyl)-3-(4-octoxyphenyl)prop-2-en-1-one
CID 54348512
3-[4-(2-hydroxyethoxy)phenyl]-1-phenylprop-2-en-1-one
CID 50742117
(E)-1-(4-aminophenyl)-3-(4-pentoxyphenyl)prop-2-en-1-one
CID 18795152
(E)-3-[4-[2-(4-ethenylphenoxy)ethoxy]phenyl]-1-phenylprop-2-en-1-one
CID 22026760
(E)-3-[4-[8-(4-ethenylphenyl)octoxy]phenyl]-1-phenylprop-2-en-1-one
CID 22026801
1-(4-aminophenyl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 53405756
3-[4-[2-(3,5-diaminophenoxy)ethyl]phenyl]-1-phenylprop-2-en-1-one
CID 76760471
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
1-(3-butoxyphenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one
CID 139681221
(E)-3-(4-hexoxy-3-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 134814022

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-(2,4-diaminophenoxy)hexoxy]phenyl]-1-phenylprop-2-en-1-one?
The IUPAC name of 3-[4-[6-(2,4-diaminophenoxy)hexoxy]phenyl]-1-phenylprop-2-en-1-one (CID 67045783) is 3-[4-[6-(2,4-diaminophenoxy)hexoxy]phenyl]-1-phenylprop-2-en-1-one.
What is the SMILES notation for 3-[4-[6-(2,4-diaminophenoxy)hexoxy]phenyl]-1-phenylprop-2-en-1-one?
The canonical SMILES for 3-[4-[6-(2,4-diaminophenoxy)hexoxy]phenyl]-1-phenylprop-2-en-1-one is Nc1ccc(OCCCCCCOc2ccc(C=CC(=O)c3ccccc3)cc2)c(N)c1.
What is the InChIKey of 3-[4-[6-(2,4-diaminophenoxy)hexoxy]phenyl]-1-phenylprop-2-en-1-one?
The InChIKey is XTOSOIKWDSANOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3/c28-23-13-17-27(25(29)20-23)32-19-7-2-1-6-18-31-24-14-10-21(11-15-24)12-16-26(30)22-8-4-3-5-9-22/h3-5,8-17,20H,1-2,6-7,18-19,28-29H2.
What are the key properties of 3-[4-[6-(2,4-diaminophenoxy)hexoxy]phenyl]-1-phenylprop-2-en-1-one?
3-[4-[6-(2,4-diaminophenoxy)hexoxy]phenyl]-1-phenylprop-2-en-1-one has a molecular weight of 430.55 g/mol, XLogP of 5.77, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-(2,4-diaminophenoxy)hexoxy]phenyl]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 67045783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).