1-[4-[2-(dimethylamino)ethoxy]phenyl]-1-[4-(methoxymethoxy)phenyl]-2-phenylpent-4-en-2-ol

C29H35NO4 — CID 101045475

IUPAC1-[4-[2-(dimethylamino)ethoxy]phenyl]-1-[4-(methoxymethoxy)phenyl]-2-phenylpent-4-en-2-ol
SMILESC=CCC(O)(c1ccccc1)C(c1ccc(OCCN(C)C)cc1)c1ccc(OCOC)cc1
InChIInChI=1S/C29H35NO4/c1-5-19-29(31,25-9-7-6-8-10-25)28(24-13-17-27(18-14-24)34-22-32-4)23-11-15-26(16-12-23)33-21-20-30(2)3/h5-18,28,31H,1,19-22H2,2-4H3
InChIKeyBNKNHFGGNWGNCU-UHFFFAOYSA-N
MW461.60 g/mol
LogP5.21
Rot. Bonds13

About 1-[4-[2-(dimethylamino)ethoxy]phenyl]-1-[4-(methoxymethoxy)phenyl]-2-phenylpent-4-en-2-ol

1-[4-[2-(dimethylamino)ethoxy]phenyl]-1-[4-(methoxymethoxy)phenyl]-2-phenylpent-4-en-2-ol (PubChem CID 101045475) has the molecular formula C29H35NO4 and a molecular weight of 461.60 g/mol. Its IUPAC name is 1-[4-[2-(dimethylamino)ethoxy]phenyl]-1-[4-(methoxymethoxy)phenyl]-2-phenylpent-4-en-2-ol.

Molecular Properties

Compound Name1-[4-[2-(dimethylamino)ethoxy]phenyl]-1-[4-(methoxymethoxy)phenyl]-2-phenylpent-4-en-2-ol
PubChem CID101045475
Molecular FormulaC29H35NO4
Molecular Weight461.60 g/mol
Exact Mass461.26
IUPAC Name1-[4-[2-(dimethylamino)ethoxy]phenyl]-1-[4-(methoxymethoxy)phenyl]-2-phenylpent-4-en-2-ol
SMILESC=CCC(O)(c1ccccc1)C(c1ccc(OCCN(C)C)cc1)c1ccc(OCOC)cc1
InChIInChI=1S/C29H35NO4/c1-5-19-29(31,25-9-7-6-8-10-25)28(24-13-17-27(18-14-24)34-22-32-4)23-11-15-26(16-12-23)33-21-20-30(2)3/h5-18,28,31H,1,19-22H2,2-4H3
InChIKeyBNKNHFGGNWGNCU-UHFFFAOYSA-N
XLogP5.21
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.60
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-2-[4-(1-phenylprop-2-enyl)phenoxy]ethanamine
CID 143961107
1-[4-[2-(dimethylamino)ethoxy]phenyl]-3,3-diphenylbutane-1,4-diol
CID 69304223
1-[4-[2-(dimethylamino)ethoxy]phenyl]-1,2-bis(4-methoxyphenyl)butan-1-ol
CID 3027738
3-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-3-enyl]phenol
CID 11531171
3-[(1R,2R)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-3-enyl]phenol
CID 101392610
[4-[4-[2-(dimethylamino)ethoxy]phenyl]-4-hydroxy-3,4-diphenylbutyl] acetate
CID 13298061
2-(4-tert-butylphenoxy)-N,N-dimethylethanamine
CID 5261951
3-phenylhex-5-ene-2,3-diol;phosphorous acid
CID 67770210
1-[4-[2-(dimethylamino)ethoxy]phenyl]-3,4-diphenylbut-2-en-1-ol
CID 123847593
3-hydroxy-3-[4-(methoxymethoxy)phenyl]-3-phenylpropanoic acid
CID 18473837
2-[4-(1,2-diiodo-1,2-diphenylbutyl)phenoxy]-N,N-dimethylethanamine
CID 69003301
(2S,3S)-2-benzyl-1-(dimethylamino)-3-(3-methoxyphenyl)hex-5-en-3-ol
CID 70010916

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(dimethylamino)ethoxy]phenyl]-1-[4-(methoxymethoxy)phenyl]-2-phenylpent-4-en-2-ol?
The IUPAC name of 1-[4-[2-(dimethylamino)ethoxy]phenyl]-1-[4-(methoxymethoxy)phenyl]-2-phenylpent-4-en-2-ol (CID 101045475) is 1-[4-[2-(dimethylamino)ethoxy]phenyl]-1-[4-(methoxymethoxy)phenyl]-2-phenylpent-4-en-2-ol.
What is the SMILES notation for 1-[4-[2-(dimethylamino)ethoxy]phenyl]-1-[4-(methoxymethoxy)phenyl]-2-phenylpent-4-en-2-ol?
The canonical SMILES for 1-[4-[2-(dimethylamino)ethoxy]phenyl]-1-[4-(methoxymethoxy)phenyl]-2-phenylpent-4-en-2-ol is C=CCC(O)(c1ccccc1)C(c1ccc(OCCN(C)C)cc1)c1ccc(OCOC)cc1.
What is the InChIKey of 1-[4-[2-(dimethylamino)ethoxy]phenyl]-1-[4-(methoxymethoxy)phenyl]-2-phenylpent-4-en-2-ol?
The InChIKey is BNKNHFGGNWGNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO4/c1-5-19-29(31,25-9-7-6-8-10-25)28(24-13-17-27(18-14-24)34-22-32-4)23-11-15-26(16-12-23)33-21-20-30(2)3/h5-18,28,31H,1,19-22H2,2-4H3.
What are the key properties of 1-[4-[2-(dimethylamino)ethoxy]phenyl]-1-[4-(methoxymethoxy)phenyl]-2-phenylpent-4-en-2-ol?
1-[4-[2-(dimethylamino)ethoxy]phenyl]-1-[4-(methoxymethoxy)phenyl]-2-phenylpent-4-en-2-ol has a molecular weight of 461.60 g/mol, XLogP of 5.21, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(dimethylamino)ethoxy]phenyl]-1-[4-(methoxymethoxy)phenyl]-2-phenylpent-4-en-2-ol is sourced from PubChem (CID 101045475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).