3-[4-[3-benzyl-4-[2-(dimethylamino)ethoxy]phenyl]-2-butan-2-ylphenoxy]prop-1-en-2-ol

C30H37NO3 — CID 143867441

IUPAC3-[4-[3-benzyl-4-[2-(dimethylamino)ethoxy]phenyl]-2-butan-2-ylphenoxy]prop-1-en-2-ol
SMILESC=C(O)COc1ccc(-c2ccc(OCCN(C)C)c(Cc3ccccc3)c2)cc1C(C)CC
InChIInChI=1S/C30H37NO3/c1-6-22(2)28-20-26(13-15-30(28)34-21-23(3)32)25-12-14-29(33-17-16-31(4)5)27(19-25)18-24-10-8-7-9-11-24/h7-15,19-20,22,32H,3,6,16-18,21H2,1-2,4-5H3
InChIKeyHQDXMRIGJPZYGJ-UHFFFAOYSA-N
MW459.63 g/mol
LogP6.85
Rot. Bonds12

About 3-[4-[3-benzyl-4-[2-(dimethylamino)ethoxy]phenyl]-2-butan-2-ylphenoxy]prop-1-en-2-ol

3-[4-[3-benzyl-4-[2-(dimethylamino)ethoxy]phenyl]-2-butan-2-ylphenoxy]prop-1-en-2-ol (PubChem CID 143867441) has the molecular formula C30H37NO3 and a molecular weight of 459.63 g/mol. Its IUPAC name is 3-[4-[3-benzyl-4-[2-(dimethylamino)ethoxy]phenyl]-2-butan-2-ylphenoxy]prop-1-en-2-ol.

Molecular Properties

Compound Name3-[4-[3-benzyl-4-[2-(dimethylamino)ethoxy]phenyl]-2-butan-2-ylphenoxy]prop-1-en-2-ol
PubChem CID143867441
Molecular FormulaC30H37NO3
Molecular Weight459.63 g/mol
Exact Mass459.28
IUPAC Name3-[4-[3-benzyl-4-[2-(dimethylamino)ethoxy]phenyl]-2-butan-2-ylphenoxy]prop-1-en-2-ol
SMILESC=C(O)COc1ccc(-c2ccc(OCCN(C)C)c(Cc3ccccc3)c2)cc1C(C)CC
InChIInChI=1S/C30H37NO3/c1-6-22(2)28-20-26(13-15-30(28)34-21-23(3)32)25-12-14-29(33-17-16-31(4)5)27(19-25)18-24-10-8-7-9-11-24/h7-15,19-20,22,32H,3,6,16-18,21H2,1-2,4-5H3
InChIKeyHQDXMRIGJPZYGJ-UHFFFAOYSA-N
XLogP6.85
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.63
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-benzyl-4-[3-benzyl-4-[2-(dimethylamino)ethoxy]phenyl]phenoxy]acetic acid;hydrochloride
CID 44557839
[2-(2-benzyl-4-phenylphenoxy)ethyl-methylamino] acetate
CID 87969376
2-(2-benzyl-4-methylphenoxy)ethanol
CID 156845812
2-benzhydryloxy-N,N-dimethylethanamine;2-(2-benzylphenoxy)-N,N-dimethylethanamine
CID 70260941
1-[2-[2-(dimethylamino)ethoxy]phenyl]-N-methylpropan-1-amine
CID 43279076
(2R)-1-[2-(2-benzyl-4-methylphenoxy)ethylamino]propan-2-ol
CID 7374885
ethyl 2-[4-(4-hydroxyphenyl)-2-[(4-phenylphenyl)methyl]phenoxy]acetate
CID 73333943
(1S)-1-[2-[2-(dimethylamino)ethoxy]-5-methylphenyl]ethanamine
CID 78936500
2-benzyl-1-propoxy-4-propylbenzene
CID 170893890
2-[6-(3-butan-2-yl-4-phenylmethoxyphenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid
CID 3977292
3-(2-benzyl-4-methylphenoxy)propyl-[(2S)-2-hydroxypropyl]azanium
CID 7375818
2-[2-(dimethylamino)ethoxy]-5-(4-methylphenyl)benzaldehyde
CID 87737379

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-benzyl-4-[2-(dimethylamino)ethoxy]phenyl]-2-butan-2-ylphenoxy]prop-1-en-2-ol?
The IUPAC name of 3-[4-[3-benzyl-4-[2-(dimethylamino)ethoxy]phenyl]-2-butan-2-ylphenoxy]prop-1-en-2-ol (CID 143867441) is 3-[4-[3-benzyl-4-[2-(dimethylamino)ethoxy]phenyl]-2-butan-2-ylphenoxy]prop-1-en-2-ol.
What is the SMILES notation for 3-[4-[3-benzyl-4-[2-(dimethylamino)ethoxy]phenyl]-2-butan-2-ylphenoxy]prop-1-en-2-ol?
The canonical SMILES for 3-[4-[3-benzyl-4-[2-(dimethylamino)ethoxy]phenyl]-2-butan-2-ylphenoxy]prop-1-en-2-ol is C=C(O)COc1ccc(-c2ccc(OCCN(C)C)c(Cc3ccccc3)c2)cc1C(C)CC.
What is the InChIKey of 3-[4-[3-benzyl-4-[2-(dimethylamino)ethoxy]phenyl]-2-butan-2-ylphenoxy]prop-1-en-2-ol?
The InChIKey is HQDXMRIGJPZYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO3/c1-6-22(2)28-20-26(13-15-30(28)34-21-23(3)32)25-12-14-29(33-17-16-31(4)5)27(19-25)18-24-10-8-7-9-11-24/h7-15,19-20,22,32H,3,6,16-18,21H2,1-2,4-5H3.
What are the key properties of 3-[4-[3-benzyl-4-[2-(dimethylamino)ethoxy]phenyl]-2-butan-2-ylphenoxy]prop-1-en-2-ol?
3-[4-[3-benzyl-4-[2-(dimethylamino)ethoxy]phenyl]-2-butan-2-ylphenoxy]prop-1-en-2-ol has a molecular weight of 459.63 g/mol, XLogP of 6.85, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-benzyl-4-[2-(dimethylamino)ethoxy]phenyl]-2-butan-2-ylphenoxy]prop-1-en-2-ol is sourced from PubChem (CID 143867441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).