(E)-3-(3-fluoro-4-methoxyphenyl)-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide

C26H30FNO5 — CID 24678756

IUPAC(E)-3-(3-fluoro-4-methoxyphenyl)-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESC=CCOc1ccc(CN(CC2CCCO2)C(=O)/C=C/c2ccc(OC)c(F)c2)cc1OC
InChIInChI=1S/C26H30FNO5/c1-4-13-33-24-11-8-20(16-25(24)31-3)17-28(18-21-6-5-14-32-21)26(29)12-9-19-7-10-23(30-2)22(27)15-19/h4,7-12,15-16,21H,1,5-6,13-14,17-18H2,2-3H3/b12-9+
InChIKeyDCQJAZONQSJKLN-FMIVXFBMSA-N
MW455.53 g/mol
LogP4.63
Rot. Bonds11

About (E)-3-(3-fluoro-4-methoxyphenyl)-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide

(E)-3-(3-fluoro-4-methoxyphenyl)-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide (PubChem CID 24678756) has the molecular formula C26H30FNO5 and a molecular weight of 455.53 g/mol. Its IUPAC name is (E)-3-(3-fluoro-4-methoxyphenyl)-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-fluoro-4-methoxyphenyl)-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
PubChem CID24678756
Molecular FormulaC26H30FNO5
Molecular Weight455.53 g/mol
Exact Mass455.21
IUPAC Name(E)-3-(3-fluoro-4-methoxyphenyl)-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESC=CCOc1ccc(CN(CC2CCCO2)C(=O)/C=C/c2ccc(OC)c(F)c2)cc1OC
InChIInChI=1S/C26H30FNO5/c1-4-13-33-24-11-8-20(16-25(24)31-3)17-28(18-21-6-5-14-32-21)26(29)12-9-19-7-10-23(30-2)22(27)15-19/h4,7-12,15-16,21H,1,5-6,13-14,17-18H2,2-3H3/b12-9+
InChIKeyDCQJAZONQSJKLN-FMIVXFBMSA-N
XLogP4.63
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethoxy-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 24678698
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 40986603
2-(1,3-dioxoisoindol-2-yl)-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 26084829
3-cyclopropyl-1-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8677344
N-[[4-(dimethylamino)phenyl]methyl]-3-methoxy-N-(oxolan-2-ylmethyl)-4-prop-2-enoxybenzamide
CID 55455486
5-bromo-2-hydroxy-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 40986327
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylsulfonyl-N-(oxolan-2-ylmethyl)benzamide
CID 24678725
(E)-N-[[4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]-3-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 118756844
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-2H-chromene-3-carboxamide
CID 24678766
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 55389053
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-2-oxo-N-(oxolan-2-ylmethyl)chromene-3-carboxamide
CID 24678704
(E)-N-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 40851049

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-fluoro-4-methoxyphenyl)-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-fluoro-4-methoxyphenyl)-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide (CID 24678756) is (E)-3-(3-fluoro-4-methoxyphenyl)-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-fluoro-4-methoxyphenyl)-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-fluoro-4-methoxyphenyl)-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide is C=CCOc1ccc(CN(CC2CCCO2)C(=O)/C=C/c2ccc(OC)c(F)c2)cc1OC.
What is the InChIKey of (E)-3-(3-fluoro-4-methoxyphenyl)-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide?
The InChIKey is DCQJAZONQSJKLN-FMIVXFBMSA-N. The full InChI is InChI=1S/C26H30FNO5/c1-4-13-33-24-11-8-20(16-25(24)31-3)17-28(18-21-6-5-14-32-21)26(29)12-9-19-7-10-23(30-2)22(27)15-19/h4,7-12,15-16,21H,1,5-6,13-14,17-18H2,2-3H3/b12-9+.
What are the key properties of (E)-3-(3-fluoro-4-methoxyphenyl)-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide?
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide has a molecular weight of 455.53 g/mol, XLogP of 4.63, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-fluoro-4-methoxyphenyl)-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 24678756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).