N-benzyl-2-[3-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-6-fluoro-2-methylinden-1-ylidene]acetamide

C28H24FNO4 — CID 129251469

IUPACN-benzyl-2-[3-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-6-fluoro-2-methylinden-1-ylidene]acetamide
SMILESCOC1=CC(=CC2=C(C)C(=CC(=O)NCc3ccccc3)c3cc(F)ccc32)C=C(OC)C1=O
InChIInChI=1S/C28H24FNO4/c1-17-22(11-19-12-25(33-2)28(32)26(13-19)34-3)21-10-9-20(29)14-24(21)23(17)15-27(31)30-16-18-7-5-4-6-8-18/h4-15H,16H2,1-3H3,(H,30,31)
InChIKeyUINFARIDFCDGLA-UHFFFAOYSA-N
MW457.50 g/mol
LogP4.88
Rot. Bonds6

About N-benzyl-2-[3-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-6-fluoro-2-methylinden-1-ylidene]acetamide

N-benzyl-2-[3-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-6-fluoro-2-methylinden-1-ylidene]acetamide (PubChem CID 129251469) has the molecular formula C28H24FNO4 and a molecular weight of 457.50 g/mol. Its IUPAC name is N-benzyl-2-[3-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-6-fluoro-2-methylinden-1-ylidene]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[3-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-6-fluoro-2-methylinden-1-ylidene]acetamide
PubChem CID129251469
Molecular FormulaC28H24FNO4
Molecular Weight457.50 g/mol
Exact Mass457.17
IUPAC NameN-benzyl-2-[3-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-6-fluoro-2-methylinden-1-ylidene]acetamide
SMILESCOC1=CC(=CC2=C(C)C(=CC(=O)NCc3ccccc3)c3cc(F)ccc32)C=C(OC)C1=O
InChIInChI=1S/C28H24FNO4/c1-17-22(11-19-12-25(33-2)28(32)26(13-19)34-3)21-10-9-20(29)14-24(21)23(17)15-27(31)30-16-18-7-5-4-6-8-18/h4-15H,16H2,1-3H3,(H,30,31)
InChIKeyUINFARIDFCDGLA-UHFFFAOYSA-N
XLogP4.88
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-benzyl-2-[3-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-6-fluoro-2-methylinden-1-ylidene]acetamide?
The IUPAC name of N-benzyl-2-[3-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-6-fluoro-2-methylinden-1-ylidene]acetamide (CID 129251469) is N-benzyl-2-[3-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-6-fluoro-2-methylinden-1-ylidene]acetamide.
What is the SMILES notation for N-benzyl-2-[3-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-6-fluoro-2-methylinden-1-ylidene]acetamide?
The canonical SMILES for N-benzyl-2-[3-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-6-fluoro-2-methylinden-1-ylidene]acetamide is COC1=CC(=CC2=C(C)C(=CC(=O)NCc3ccccc3)c3cc(F)ccc32)C=C(OC)C1=O.
What is the InChIKey of N-benzyl-2-[3-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-6-fluoro-2-methylinden-1-ylidene]acetamide?
The InChIKey is UINFARIDFCDGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FNO4/c1-17-22(11-19-12-25(33-2)28(32)26(13-19)34-3)21-10-9-20(29)14-24(21)23(17)15-27(31)30-16-18-7-5-4-6-8-18/h4-15H,16H2,1-3H3,(H,30,31).
What are the key properties of N-benzyl-2-[3-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-6-fluoro-2-methylinden-1-ylidene]acetamide?
N-benzyl-2-[3-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-6-fluoro-2-methylinden-1-ylidene]acetamide has a molecular weight of 457.50 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[3-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-6-fluoro-2-methylinden-1-ylidene]acetamide is sourced from PubChem (CID 129251469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).