2-[2-ethoxy-4-[(E)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenoxy]-N,N-di(propan-2-yl)acetamide

C28H35NO5 — CID 16555399

IUPAC2-[2-ethoxy-4-[(E)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenoxy]-N,N-di(propan-2-yl)acetamide
SMILESCCOc1cc(/C=C2\CCc3cc(OC)ccc3C2=O)ccc1OCC(=O)N(C(C)C)C(C)C
InChIInChI=1S/C28H35NO5/c1-7-33-26-15-20(8-13-25(26)34-17-27(30)29(18(2)3)19(4)5)14-22-10-9-21-16-23(32-6)11-12-24(21)28(22)31/h8,11-16,18-19H,7,9-10,17H2,1-6H3/b22-14+
InChIKeyFQSWVAPDFMJSIR-HYARGMPZSA-N
MW465.59 g/mol
LogP5.33
Rot. Bonds9

About 2-[2-ethoxy-4-[(E)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenoxy]-N,N-di(propan-2-yl)acetamide

2-[2-ethoxy-4-[(E)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenoxy]-N,N-di(propan-2-yl)acetamide (PubChem CID 16555399) has the molecular formula C28H35NO5 and a molecular weight of 465.59 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(E)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenoxy]-N,N-di(propan-2-yl)acetamide.

Molecular Properties

Compound Name2-[2-ethoxy-4-[(E)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenoxy]-N,N-di(propan-2-yl)acetamide
PubChem CID16555399
Molecular FormulaC28H35NO5
Molecular Weight465.59 g/mol
Exact Mass465.25
IUPAC Name2-[2-ethoxy-4-[(E)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenoxy]-N,N-di(propan-2-yl)acetamide
SMILESCCOc1cc(/C=C2\CCc3cc(OC)ccc3C2=O)ccc1OCC(=O)N(C(C)C)C(C)C
InChIInChI=1S/C28H35NO5/c1-7-33-26-15-20(8-13-25(26)34-17-27(30)29(18(2)3)19(4)5)14-22-10-9-21-16-23(32-6)11-12-24(21)28(22)31/h8,11-16,18-19H,7,9-10,17H2,1-6H3/b22-14+
InChIKeyFQSWVAPDFMJSIR-HYARGMPZSA-N
XLogP5.33
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.59
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[(E)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenoxy]-N,N-di(propan-2-yl)acetamide?
The IUPAC name of 2-[2-ethoxy-4-[(E)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenoxy]-N,N-di(propan-2-yl)acetamide (CID 16555399) is 2-[2-ethoxy-4-[(E)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenoxy]-N,N-di(propan-2-yl)acetamide.
What is the SMILES notation for 2-[2-ethoxy-4-[(E)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenoxy]-N,N-di(propan-2-yl)acetamide?
The canonical SMILES for 2-[2-ethoxy-4-[(E)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenoxy]-N,N-di(propan-2-yl)acetamide is CCOc1cc(/C=C2\CCc3cc(OC)ccc3C2=O)ccc1OCC(=O)N(C(C)C)C(C)C.
What is the InChIKey of 2-[2-ethoxy-4-[(E)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenoxy]-N,N-di(propan-2-yl)acetamide?
The InChIKey is FQSWVAPDFMJSIR-HYARGMPZSA-N. The full InChI is InChI=1S/C28H35NO5/c1-7-33-26-15-20(8-13-25(26)34-17-27(30)29(18(2)3)19(4)5)14-22-10-9-21-16-23(32-6)11-12-24(21)28(22)31/h8,11-16,18-19H,7,9-10,17H2,1-6H3/b22-14+.
What are the key properties of 2-[2-ethoxy-4-[(E)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenoxy]-N,N-di(propan-2-yl)acetamide?
2-[2-ethoxy-4-[(E)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenoxy]-N,N-di(propan-2-yl)acetamide has a molecular weight of 465.59 g/mol, XLogP of 5.33, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-4-[(E)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenoxy]-N,N-di(propan-2-yl)acetamide is sourced from PubChem (CID 16555399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).