(E)-N-[[4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]-3-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide

C28H35NO6 — CID 118756844

IUPAC(E)-N-[[4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]-3-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N(Cc2ccc(OC)c(OCC3(C)COC3)c2)CC2CCCO2)cc1
InChIInChI=1S/C28H35NO6/c1-28(18-33-19-28)20-35-26-15-22(8-12-25(26)32-3)16-29(17-24-5-4-14-34-24)27(30)13-9-21-6-10-23(31-2)11-7-21/h6-13,15,24H,4-5,14,16-20H2,1-3H3/b13-9+
InChIKeyXUMANSAMVLDLMG-UKTHLTGXSA-N
MW481.59 g/mol
LogP4.34
Rot. Bonds11

About (E)-N-[[4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]-3-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide

(E)-N-[[4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]-3-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide (PubChem CID 118756844) has the molecular formula C28H35NO6 and a molecular weight of 481.59 g/mol. Its IUPAC name is (E)-N-[[4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]-3-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]-3-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
PubChem CID118756844
Molecular FormulaC28H35NO6
Molecular Weight481.59 g/mol
Exact Mass481.25
IUPAC Name(E)-N-[[4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]-3-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N(Cc2ccc(OC)c(OCC3(C)COC3)c2)CC2CCCO2)cc1
InChIInChI=1S/C28H35NO6/c1-28(18-33-19-28)20-35-26-15-22(8-12-25(26)32-3)16-29(17-24-5-4-14-34-24)27(30)13-9-21-6-10-23(31-2)11-7-21/h6-13,15,24H,4-5,14,16-20H2,1-3H3/b13-9+
InChIKeyXUMANSAMVLDLMG-UKTHLTGXSA-N
XLogP4.34
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-N-[[4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 118754774
(E)-3-(2-chlorophenyl)-N-[[4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 26400235
(E)-3-(2-chlorophenyl)-N-[[4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 26400236
N-[[4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopropanecarboxamide
CID 26397160
N-[[4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]pent-4-enamide
CID 42499790
2-fluoro-N-[[4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 26319724
N-[[4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 26343215
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 24678756
(E)-3-(3,5-dimethoxyphenyl)-N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 55413085
N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-3-phenylprop-2-enamide
CID 75910284
(E)-3-(2,5-dimethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 9194332
(E)-N-[[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide
CID 26353993

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]-3-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-N-[[4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]-3-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide (CID 118756844) is (E)-N-[[4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]-3-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]-3-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]-3-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide is COc1ccc(/C=C/C(=O)N(Cc2ccc(OC)c(OCC3(C)COC3)c2)CC2CCCO2)cc1.
What is the InChIKey of (E)-N-[[4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]-3-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide?
The InChIKey is XUMANSAMVLDLMG-UKTHLTGXSA-N. The full InChI is InChI=1S/C28H35NO6/c1-28(18-33-19-28)20-35-26-15-22(8-12-25(26)32-3)16-29(17-24-5-4-14-34-24)27(30)13-9-21-6-10-23(31-2)11-7-21/h6-13,15,24H,4-5,14,16-20H2,1-3H3/b13-9+.
What are the key properties of (E)-N-[[4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]-3-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide?
(E)-N-[[4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]-3-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide has a molecular weight of 481.59 g/mol, XLogP of 4.34, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]-3-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 118756844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).