[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-ethoxyphenyl] N-phenylcarbamate

C25H19NO5 — CID 17201862

IUPAC[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-ethoxyphenyl] N-phenylcarbamate
SMILESCCOc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OC(=O)Nc1ccccc1
InChIInChI=1S/C25H19NO5/c1-2-30-22-15-16(14-20-23(27)18-10-6-7-11-19(18)24(20)28)12-13-21(22)31-25(29)26-17-8-4-3-5-9-17/h3-15H,2H2,1H3,(H,26,29)
InChIKeyBXUKFDZZLAGCQC-UHFFFAOYSA-N
MW413.43 g/mol
LogP5.16
Rot. Bonds5

About [4-[(1,3-dioxoinden-2-ylidene)methyl]-2-ethoxyphenyl] N-phenylcarbamate

[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-ethoxyphenyl] N-phenylcarbamate (PubChem CID 17201862) has the molecular formula C25H19NO5 and a molecular weight of 413.43 g/mol. Its IUPAC name is [4-[(1,3-dioxoinden-2-ylidene)methyl]-2-ethoxyphenyl] N-phenylcarbamate.

Molecular Properties

Compound Name[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-ethoxyphenyl] N-phenylcarbamate
PubChem CID17201862
Molecular FormulaC25H19NO5
Molecular Weight413.43 g/mol
Exact Mass413.13
IUPAC Name[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-ethoxyphenyl] N-phenylcarbamate
SMILESCCOc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OC(=O)Nc1ccccc1
InChIInChI=1S/C25H19NO5/c1-2-30-22-15-16(14-20-23(27)18-10-6-7-11-19(18)24(20)28)12-13-21(22)31-25(29)26-17-8-4-3-5-9-17/h3-15H,2H2,1H3,(H,26,29)
InChIKeyBXUKFDZZLAGCQC-UHFFFAOYSA-N
XLogP5.16
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.43
LogP ≤ 55.16
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-ethoxyphenoxy]-N-(3-methylphenyl)acetamide
CID 12005234
2-[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenoxy]-N-(4-ethoxyphenyl)acetamide
CID 27112646
2-[2-ethoxy-4-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenoxy]-N-phenylacetamide
CID 1305382
2-(2-ethoxy-4-formylphenoxy)-N-phenylacetamide
CID 844203
2-[(3,4-diethoxyphenyl)methylideneamino]oxy-N-phenylacetamide
CID 3392833
[2-ethoxy-4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] acetate
CID 2869493
N-benzyl-2-[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenoxy]acetamide
CID 1020513
2-[2-ethoxy-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126011203
[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 19167327
[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] 2-[4-(4-methylphenyl)phenoxy]acetate
CID 19167157
[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxyphenyl] 2-chlorobenzoate
CID 168599681
2-[2-ethoxy-4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetic acid
CID 73462839

Frequently Asked Questions

What is the IUPAC name of [4-[(1,3-dioxoinden-2-ylidene)methyl]-2-ethoxyphenyl] N-phenylcarbamate?
The IUPAC name of [4-[(1,3-dioxoinden-2-ylidene)methyl]-2-ethoxyphenyl] N-phenylcarbamate (CID 17201862) is [4-[(1,3-dioxoinden-2-ylidene)methyl]-2-ethoxyphenyl] N-phenylcarbamate.
What is the SMILES notation for [4-[(1,3-dioxoinden-2-ylidene)methyl]-2-ethoxyphenyl] N-phenylcarbamate?
The canonical SMILES for [4-[(1,3-dioxoinden-2-ylidene)methyl]-2-ethoxyphenyl] N-phenylcarbamate is CCOc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OC(=O)Nc1ccccc1.
What is the InChIKey of [4-[(1,3-dioxoinden-2-ylidene)methyl]-2-ethoxyphenyl] N-phenylcarbamate?
The InChIKey is BXUKFDZZLAGCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO5/c1-2-30-22-15-16(14-20-23(27)18-10-6-7-11-19(18)24(20)28)12-13-21(22)31-25(29)26-17-8-4-3-5-9-17/h3-15H,2H2,1H3,(H,26,29).
What are the key properties of [4-[(1,3-dioxoinden-2-ylidene)methyl]-2-ethoxyphenyl] N-phenylcarbamate?
[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-ethoxyphenyl] N-phenylcarbamate has a molecular weight of 413.43 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1,3-dioxoinden-2-ylidene)methyl]-2-ethoxyphenyl] N-phenylcarbamate is sourced from PubChem (CID 17201862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).