(4-pyridin-3-yloxyphenyl)methyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate

C23H22N2O3 — CID 166194144

IUPAC(4-pyridin-3-yloxyphenyl)methyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate
SMILESCN(C)c1ccc(/C=C/C(=O)OCc2ccc(Oc3cccnc3)cc2)cc1
InChIInChI=1S/C23H22N2O3/c1-25(2)20-10-5-18(6-11-20)9-14-23(26)27-17-19-7-12-21(13-8-19)28-22-4-3-15-24-16-22/h3-16H,17H2,1-2H3/b14-9+
InChIKeyUOHFTEKDYLSTJF-NTEUORMPSA-N
MW374.44 g/mol
LogP4.70
Rot. Bonds7

About (4-pyridin-3-yloxyphenyl)methyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate

(4-pyridin-3-yloxyphenyl)methyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate (PubChem CID 166194144) has the molecular formula C23H22N2O3 and a molecular weight of 374.44 g/mol. Its IUPAC name is (4-pyridin-3-yloxyphenyl)methyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate.

Molecular Properties

Compound Name(4-pyridin-3-yloxyphenyl)methyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate
PubChem CID166194144
Molecular FormulaC23H22N2O3
Molecular Weight374.44 g/mol
Exact Mass374.16
IUPAC Name(4-pyridin-3-yloxyphenyl)methyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate
SMILESCN(C)c1ccc(/C=C/C(=O)OCc2ccc(Oc3cccnc3)cc2)cc1
InChIInChI=1S/C23H22N2O3/c1-25(2)20-10-5-18(6-11-20)9-14-23(26)27-17-19-7-12-21(13-8-19)28-22-4-3-15-24-16-22/h3-16H,17H2,1-2H3/b14-9+
InChIKeyUOHFTEKDYLSTJF-NTEUORMPSA-N
XLogP4.70
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-(4-pyridin-3-yloxyphenyl)prop-2-enoate
CID 86741940
(4-methoxyphenyl)methyl 4-pyridin-3-yloxybenzoate
CID 60588638
(E)-3-[4-(dimethylamino)phenyl]-N-(3-methyl-4-pyridin-3-yloxyphenyl)prop-2-enamide
CID 166194257
(4-methoxyphenyl)methyl 3-(4-formylphenyl)prop-2-enoate
CID 86758303
(4-phenylphenyl)methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7872590
ethyl 3-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-5-pyridin-3-yloxyphenyl]prop-2-enoate
CID 70342150
(4-methoxyphenyl)methyl (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 98716837
(E)-N,N-diethyl-2-methyl-3-(4-pyridin-3-yloxyphenyl)prop-2-enamide
CID 13392589
4-O-[(4-phenoxyphenyl)methyl] 1-O-propyl (E)-but-2-enedioate
CID 91743214
N,N-dimethyl-3-(4-pyridin-3-yloxyphenyl)propan-1-amine
CID 170865971
2-methyl-3-(4-pyridin-3-yloxyphenyl)prop-2-enamide;hydrochloride
CID 70486559
(E)-3-[4-(dimethylamino)phenyl]-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]prop-2-en-1-one
CID 721304

Frequently Asked Questions

What is the IUPAC name of (4-pyridin-3-yloxyphenyl)methyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The IUPAC name of (4-pyridin-3-yloxyphenyl)methyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate (CID 166194144) is (4-pyridin-3-yloxyphenyl)methyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate.
What is the SMILES notation for (4-pyridin-3-yloxyphenyl)methyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The canonical SMILES for (4-pyridin-3-yloxyphenyl)methyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate is CN(C)c1ccc(/C=C/C(=O)OCc2ccc(Oc3cccnc3)cc2)cc1.
What is the InChIKey of (4-pyridin-3-yloxyphenyl)methyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The InChIKey is UOHFTEKDYLSTJF-NTEUORMPSA-N. The full InChI is InChI=1S/C23H22N2O3/c1-25(2)20-10-5-18(6-11-20)9-14-23(26)27-17-19-7-12-21(13-8-19)28-22-4-3-15-24-16-22/h3-16H,17H2,1-2H3/b14-9+.
What are the key properties of (4-pyridin-3-yloxyphenyl)methyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate?
(4-pyridin-3-yloxyphenyl)methyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate has a molecular weight of 374.44 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyridin-3-yloxyphenyl)methyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate is sourced from PubChem (CID 166194144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).