N-benzyl-2-[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenoxy]acetamide

C26H21NO5 — CID 1020513

IUPACN-benzyl-2-[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenoxy]acetamide
SMILESCOc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)NCc1ccccc1
InChIInChI=1S/C26H21NO5/c1-31-23-14-18(13-21-25(29)19-9-5-6-10-20(19)26(21)30)11-12-22(23)32-16-24(28)27-15-17-7-3-2-4-8-17/h2-14H,15-16H2,1H3,(H,27,28)
InChIKeyLJPRNEVOTZNJGN-UHFFFAOYSA-N
MW427.46 g/mol
LogP3.85
Rot. Bonds7

About N-benzyl-2-[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenoxy]acetamide

N-benzyl-2-[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenoxy]acetamide (PubChem CID 1020513) has the molecular formula C26H21NO5 and a molecular weight of 427.46 g/mol. Its IUPAC name is N-benzyl-2-[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenoxy]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenoxy]acetamide
PubChem CID1020513
Molecular FormulaC26H21NO5
Molecular Weight427.46 g/mol
Exact Mass427.14
IUPAC NameN-benzyl-2-[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenoxy]acetamide
SMILESCOc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)NCc1ccccc1
InChIInChI=1S/C26H21NO5/c1-31-23-14-18(13-21-25(29)19-9-5-6-10-20(19)26(21)30)11-12-22(23)32-16-24(28)27-15-17-7-3-2-4-8-17/h2-14H,15-16H2,1H3,(H,27,28)
InChIKeyLJPRNEVOTZNJGN-UHFFFAOYSA-N
XLogP3.85
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-[4-(hydroxyiminomethyl)-2-methoxyphenoxy]acetamide
CID 57365590
2-[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenoxy]-N-(4-ethoxyphenyl)acetamide
CID 27112646
N-benzyl-2-[2-methoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 1305214
N-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyphenoxy)acetamide
CID 7928589
2-[2-methoxy-4-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-N-[(1S)-1-phenylethyl]acetamide
CID 1304469
N-benzyl-2-[4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide
CID 126260428
benzyl N'-[[4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168612907
2-[[4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methylazaniumyl]ethyl-dimethylazanium
CID 7315153
N'-[(Z)-[4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-methylphenyl)oxamide
CID 126177562
N'-[(Z)-[4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide
CID 126264857
2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 55588022
[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] 2-[4-(4-methylphenyl)phenoxy]acetate
CID 19167157

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenoxy]acetamide?
The IUPAC name of N-benzyl-2-[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenoxy]acetamide (CID 1020513) is N-benzyl-2-[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenoxy]acetamide.
What is the SMILES notation for N-benzyl-2-[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenoxy]acetamide?
The canonical SMILES for N-benzyl-2-[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenoxy]acetamide is COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenoxy]acetamide?
The InChIKey is LJPRNEVOTZNJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO5/c1-31-23-14-18(13-21-25(29)19-9-5-6-10-20(19)26(21)30)11-12-22(23)32-16-24(28)27-15-17-7-3-2-4-8-17/h2-14H,15-16H2,1H3,(H,27,28).
What are the key properties of N-benzyl-2-[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenoxy]acetamide?
N-benzyl-2-[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenoxy]acetamide has a molecular weight of 427.46 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenoxy]acetamide is sourced from PubChem (CID 1020513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).