(Z)-3-[2-[3-[di(propan-2-yl)amino]propoxy]phenoxy]-4-phenylbut-3-en-2-one

C25H33NO3 — CID 6435724

IUPAC(Z)-3-[2-[3-[di(propan-2-yl)amino]propoxy]phenoxy]-4-phenylbut-3-en-2-one
SMILESCC(=O)/C(=C/c1ccccc1)Oc1ccccc1OCCCN(C(C)C)C(C)C
InChIInChI=1S/C25H33NO3/c1-19(2)26(20(3)4)16-11-17-28-23-14-9-10-15-24(23)29-25(21(5)27)18-22-12-7-6-8-13-22/h6-10,12-15,18-20H,11,16-17H2,1-5H3/b25-18-
InChIKeyNHRXBAWIRXVUEH-BWAHOGKJSA-N
MW395.54 g/mol
LogP5.58
Rot. Bonds11

About (Z)-3-[2-[3-[di(propan-2-yl)amino]propoxy]phenoxy]-4-phenylbut-3-en-2-one

(Z)-3-[2-[3-[di(propan-2-yl)amino]propoxy]phenoxy]-4-phenylbut-3-en-2-one (PubChem CID 6435724) has the molecular formula C25H33NO3 and a molecular weight of 395.54 g/mol. Its IUPAC name is (Z)-3-[2-[3-[di(propan-2-yl)amino]propoxy]phenoxy]-4-phenylbut-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-[2-[3-[di(propan-2-yl)amino]propoxy]phenoxy]-4-phenylbut-3-en-2-one
PubChem CID6435724
Molecular FormulaC25H33NO3
Molecular Weight395.54 g/mol
Exact Mass395.25
IUPAC Name(Z)-3-[2-[3-[di(propan-2-yl)amino]propoxy]phenoxy]-4-phenylbut-3-en-2-one
SMILESCC(=O)/C(=C/c1ccccc1)Oc1ccccc1OCCCN(C(C)C)C(C)C
InChIInChI=1S/C25H33NO3/c1-19(2)26(20(3)4)16-11-17-28-23-14-9-10-15-24(23)29-25(21(5)27)18-22-12-7-6-8-13-22/h6-10,12-15,18-20H,11,16-17H2,1-5H3/b25-18-
InChIKeyNHRXBAWIRXVUEH-BWAHOGKJSA-N
XLogP5.58
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.54
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[5-chloro-2-[2-(diethylamino)ethoxy]phenoxy]-4-phenylbut-3-en-2-one
CID 6857996
N-[2-(2-phenoxyphenoxy)ethyl]-N-propan-2-ylpropan-2-amine
CID 155988340
(E)-3-[2-[2-(diethylamino)ethoxy]phenoxy]-4-phenylbut-3-en-2-ol
CID 6435722
1-[2-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-2-methylpropan-1-one;hydrochloride
CID 138398535
2-(2-hydroxyphenoxy)-3-[4-(2-methylpropyl)phenyl]prop-2-enoic acid
CID 139651292
pentyl 2-[2-[di(propan-2-yl)amino]ethoxy]benzoate
CID 20563394
2-[2-methoxyethyl(propan-2-yl)amino]-1-phenylpropan-1-one
CID 82952096
[(1E,3E)-3-acetyloxy-1,4-diphenylbuta-1,3-dien-2-yl] acetate
CID 102523704
1-phenyl-2-[propan-2-yl(propyl)amino]propan-1-one
CID 43795382
3-[4-[2-[di(propan-2-yl)amino]ethoxy]-3-methoxyphenyl]prop-2-enamide
CID 68883280
6-[3-[di(propan-2-yl)amino]propoxy]-2-phenylpyridazin-3-one
CID 127048204
2-fluoro-6-[3-[methyl(propan-2-yl)amino]propoxy]benzoic acid
CID 170368192

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-[3-[di(propan-2-yl)amino]propoxy]phenoxy]-4-phenylbut-3-en-2-one?
The IUPAC name of (Z)-3-[2-[3-[di(propan-2-yl)amino]propoxy]phenoxy]-4-phenylbut-3-en-2-one (CID 6435724) is (Z)-3-[2-[3-[di(propan-2-yl)amino]propoxy]phenoxy]-4-phenylbut-3-en-2-one.
What is the SMILES notation for (Z)-3-[2-[3-[di(propan-2-yl)amino]propoxy]phenoxy]-4-phenylbut-3-en-2-one?
The canonical SMILES for (Z)-3-[2-[3-[di(propan-2-yl)amino]propoxy]phenoxy]-4-phenylbut-3-en-2-one is CC(=O)/C(=C/c1ccccc1)Oc1ccccc1OCCCN(C(C)C)C(C)C.
What is the InChIKey of (Z)-3-[2-[3-[di(propan-2-yl)amino]propoxy]phenoxy]-4-phenylbut-3-en-2-one?
The InChIKey is NHRXBAWIRXVUEH-BWAHOGKJSA-N. The full InChI is InChI=1S/C25H33NO3/c1-19(2)26(20(3)4)16-11-17-28-23-14-9-10-15-24(23)29-25(21(5)27)18-22-12-7-6-8-13-22/h6-10,12-15,18-20H,11,16-17H2,1-5H3/b25-18-.
What are the key properties of (Z)-3-[2-[3-[di(propan-2-yl)amino]propoxy]phenoxy]-4-phenylbut-3-en-2-one?
(Z)-3-[2-[3-[di(propan-2-yl)amino]propoxy]phenoxy]-4-phenylbut-3-en-2-one has a molecular weight of 395.54 g/mol, XLogP of 5.58, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-[3-[di(propan-2-yl)amino]propoxy]phenoxy]-4-phenylbut-3-en-2-one is sourced from PubChem (CID 6435724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).