2-[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide

C27H23NO5 — CID 12005234

IUPAC2-[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide
SMILESCCOc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1cccc(C)c1
InChIInChI=1S/C27H23NO5/c1-3-32-24-15-18(14-22-26(30)20-9-4-5-10-21(20)27(22)31)11-12-23(24)33-16-25(29)28-19-8-6-7-17(2)13-19/h4-15H,3,16H2,1-2H3,(H,28,29)
InChIKeyVJTFXUVIHCYWBQ-UHFFFAOYSA-N
MW441.48 g/mol
LogP4.87
Rot. Bonds7

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

2-[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide (PubChem CID 12005234) has the molecular formula C27H23NO5 and a molecular weight of 441.48 g/mol. Its IUPAC name is 2-[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide
PubChem CID12005234
Molecular FormulaC27H23NO5
Molecular Weight441.48 g/mol
Exact Mass441.16
IUPAC Name2-[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide
SMILESCCOc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1cccc(C)c1
InChIInChI=1S/C27H23NO5/c1-3-32-24-15-18(14-22-26(30)20-9-4-5-10-21(20)27(22)31)11-12-23(24)33-16-25(29)28-19-8-6-7-17(2)13-19/h4-15H,3,16H2,1-2H3,(H,28,29)
InChIKeyVJTFXUVIHCYWBQ-UHFFFAOYSA-N
XLogP4.87
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 54.87
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

2-[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenoxy]-N-(4-ethoxyphenyl)acetamide
CID 27112646
[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-ethoxyphenyl] N-phenylcarbamate
CID 17201862
2-[2-methoxy-4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126318565
2-[2-ethoxy-4-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenoxy]-N-phenylacetamide
CID 1305382
2-[2-ethoxy-4-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126271642
2-[2-ethoxy-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126011203
N-[(E)-[3-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 126270249
2-(2-ethoxy-4-formylphenoxy)-N-phenylacetamide
CID 844203
2-[(5E)-5-[[3-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 126344472
2-[4-[(E)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide
CID 124666788
3,4-diethoxy-N-[(E)-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126307973
2-[4-(2-aminobutyl)-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide
CID 170889623

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide (CID 12005234) is 2-[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide is CCOc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1cccc(C)c1.
What is the InChIKey of 2-[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide?
The InChIKey is VJTFXUVIHCYWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO5/c1-3-32-24-15-18(14-22-26(30)20-9-4-5-10-21(20)27(22)31)11-12-23(24)33-16-25(29)28-19-8-6-7-17(2)13-19/h4-15H,3,16H2,1-2H3,(H,28,29).
What are the key properties of 2-[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide?
2-[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide has a molecular weight of 441.48 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 12005234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).