(E)-3-[4-(hydroxymethyl)-2-[(4-methoxyphenyl)methoxy]-3-(3-methylbut-2-enyl)phenyl]-N-oxidoprop-2-enamide

C23H26NO5- — CID 58114355

IUPAC(E)-3-[4-(hydroxymethyl)-2-[(4-methoxyphenyl)methoxy]-3-(3-methylbut-2-enyl)phenyl]-N-oxidoprop-2-enamide
SMILESCOc1ccc(COc2c(/C=C/C(=O)N[O-])ccc(CO)c2CC=C(C)C)cc1
InChIInChI=1S/C23H26NO5/c1-16(2)4-12-21-19(14-25)8-7-18(9-13-22(26)24-27)23(21)29-15-17-5-10-20(28-3)11-6-17/h4-11,13,25H,12,14-15H2,1-3H3,(H-,24,26,27)/q-1/b13-9+
InChIKeyHTNPAYFQRHIHCG-UKTHLTGXSA-N
MW396.46 g/mol
LogP3.90
Rot. Bonds9

About (E)-3-[4-(hydroxymethyl)-2-[(4-methoxyphenyl)methoxy]-3-(3-methylbut-2-enyl)phenyl]-N-oxidoprop-2-enamide

(E)-3-[4-(hydroxymethyl)-2-[(4-methoxyphenyl)methoxy]-3-(3-methylbut-2-enyl)phenyl]-N-oxidoprop-2-enamide (PubChem CID 58114355) has the molecular formula C23H26NO5- and a molecular weight of 396.46 g/mol. Its IUPAC name is (E)-3-[4-(hydroxymethyl)-2-[(4-methoxyphenyl)methoxy]-3-(3-methylbut-2-enyl)phenyl]-N-oxidoprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(hydroxymethyl)-2-[(4-methoxyphenyl)methoxy]-3-(3-methylbut-2-enyl)phenyl]-N-oxidoprop-2-enamide
PubChem CID58114355
Molecular FormulaC23H26NO5-
Molecular Weight396.46 g/mol
Exact Mass396.18
IUPAC Name(E)-3-[4-(hydroxymethyl)-2-[(4-methoxyphenyl)methoxy]-3-(3-methylbut-2-enyl)phenyl]-N-oxidoprop-2-enamide
SMILESCOc1ccc(COc2c(/C=C/C(=O)N[O-])ccc(CO)c2CC=C(C)C)cc1
InChIInChI=1S/C23H26NO5/c1-16(2)4-12-21-19(14-25)8-7-18(9-13-22(26)24-27)23(21)29-15-17-5-10-20(28-3)11-6-17/h4-11,13,25H,12,14-15H2,1-3H3,(H-,24,26,27)/q-1/b13-9+
InChIKeyHTNPAYFQRHIHCG-UKTHLTGXSA-N
XLogP3.90
TPSA90.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-methoxy-2-[(4-methoxyphenyl)methoxy]-3-(3-methylbut-2-enyl)phenyl]-N-oxidoprop-2-enamide
CID 59532676
(E)-3-[2-[(4-methoxyphenyl)methoxy]-4-methyl-3-(3-methylbut-2-enyl)phenyl]-N-oxidoprop-2-enamide
CID 58114369
(E)-3-[4-methoxy-3-(3-methylbut-2-enyl)-2-[[4-(trichloromethoxy)phenyl]methoxy]phenyl]-N-oxidoprop-2-enamide
CID 59532683
(E)-3-[4-methyl-3-(3-methylbut-2-enyl)-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-N-oxidoprop-2-enamide
CID 58114384
(E)-N-(2-aminophenyl)-3-[2-[(4-bromophenyl)methoxy]-4-(hydroxymethyl)-3-(3-methylbut-2-enyl)phenyl]prop-2-enamide;(E)-N-(2-aminophenyl)-3-[2-[(4-chlorophenyl)methoxy]-4-(hydroxymethyl)-3-(3-methylbut-2-enyl)phenyl]prop-2-enamide;(E)-N-(2-aminophenyl)-3-[2-[(4-fluorophenyl)methoxy]-4-(hydroxymethyl)-3-(3-methylbut-2-enyl)phenyl]prop-2-enamide;(E)-N-(2-aminophenyl)-3-[4-(hydroxymethyl)-2-[(4-methoxyphenyl)methoxy]-3-(3-methylbut-2-enyl)phenyl]prop-2-enamide;(E)-3-[2-[(4-chlorophenyl)methoxy]-4-(hydroxymethyl)-3-(3-methylbut-2-enyl)phenyl]-N-hydroxyprop-2-enamide
CID 160666829
(Z)-N-(2-aminophenyl)-3-[4-methoxy-2-[(4-methoxyphenyl)methoxy]-3-(3-methylbut-2-enyl)phenyl]prop-2-enamide
CID 46932634
(Z)-N-hydroxy-3-[4-methoxy-3-(3-methylbut-2-enyl)-2-phenylmethoxyphenyl]prop-2-enamide
CID 46932635
(Z)-3-[2-[(4-bromophenyl)methoxy]-4-methyl-3-(3-methylbut-2-enyl)phenyl]-N-hydroxyprop-2-enamide
CID 58433894
(E)-3-[2-[(4-ethylphenyl)methoxy]-4-methoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
CID 147754129
N-[(4-methoxyphenyl)methyl]-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 4307222
(E)-N-[(4-methoxyphenyl)methyl]-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 6064379
N'-[2-(4-methoxyphenoxy)acetyl]-3-naphthalen-1-ylprop-2-enehydrazide
CID 4146389

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(hydroxymethyl)-2-[(4-methoxyphenyl)methoxy]-3-(3-methylbut-2-enyl)phenyl]-N-oxidoprop-2-enamide?
The IUPAC name of (E)-3-[4-(hydroxymethyl)-2-[(4-methoxyphenyl)methoxy]-3-(3-methylbut-2-enyl)phenyl]-N-oxidoprop-2-enamide (CID 58114355) is (E)-3-[4-(hydroxymethyl)-2-[(4-methoxyphenyl)methoxy]-3-(3-methylbut-2-enyl)phenyl]-N-oxidoprop-2-enamide.
What is the SMILES notation for (E)-3-[4-(hydroxymethyl)-2-[(4-methoxyphenyl)methoxy]-3-(3-methylbut-2-enyl)phenyl]-N-oxidoprop-2-enamide?
The canonical SMILES for (E)-3-[4-(hydroxymethyl)-2-[(4-methoxyphenyl)methoxy]-3-(3-methylbut-2-enyl)phenyl]-N-oxidoprop-2-enamide is COc1ccc(COc2c(/C=C/C(=O)N[O-])ccc(CO)c2CC=C(C)C)cc1.
What is the InChIKey of (E)-3-[4-(hydroxymethyl)-2-[(4-methoxyphenyl)methoxy]-3-(3-methylbut-2-enyl)phenyl]-N-oxidoprop-2-enamide?
The InChIKey is HTNPAYFQRHIHCG-UKTHLTGXSA-N. The full InChI is InChI=1S/C23H26NO5/c1-16(2)4-12-21-19(14-25)8-7-18(9-13-22(26)24-27)23(21)29-15-17-5-10-20(28-3)11-6-17/h4-11,13,25H,12,14-15H2,1-3H3,(H-,24,26,27)/q-1/b13-9+.
What are the key properties of (E)-3-[4-(hydroxymethyl)-2-[(4-methoxyphenyl)methoxy]-3-(3-methylbut-2-enyl)phenyl]-N-oxidoprop-2-enamide?
(E)-3-[4-(hydroxymethyl)-2-[(4-methoxyphenyl)methoxy]-3-(3-methylbut-2-enyl)phenyl]-N-oxidoprop-2-enamide has a molecular weight of 396.46 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(hydroxymethyl)-2-[(4-methoxyphenyl)methoxy]-3-(3-methylbut-2-enyl)phenyl]-N-oxidoprop-2-enamide is sourced from PubChem (CID 58114355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).