N-[(3,5-dimethoxyphenyl)methyl]-N-(3-fluoro-6-methyl-6-phenoxycyclohexa-1,3-dien-1-yl)acetamide

C24H26FNO4 — CID 143430291

IUPACN-[(3,5-dimethoxyphenyl)methyl]-N-(3-fluoro-6-methyl-6-phenoxycyclohexa-1,3-dien-1-yl)acetamide
SMILESCOc1cc(CN(C(C)=O)C2=CC(F)=CCC2(C)Oc2ccccc2)cc(OC)c1
InChIInChI=1S/C24H26FNO4/c1-17(27)26(16-18-12-21(28-3)15-22(13-18)29-4)23-14-19(25)10-11-24(23,2)30-20-8-6-5-7-9-20/h5-10,12-15H,11,16H2,1-4H3
InChIKeyQCLIJTGZYHPTRX-UHFFFAOYSA-N
MW411.47 g/mol
LogP5.03
Rot. Bonds7

About N-[(3,5-dimethoxyphenyl)methyl]-N-(3-fluoro-6-methyl-6-phenoxycyclohexa-1,3-dien-1-yl)acetamide

N-[(3,5-dimethoxyphenyl)methyl]-N-(3-fluoro-6-methyl-6-phenoxycyclohexa-1,3-dien-1-yl)acetamide (PubChem CID 143430291) has the molecular formula C24H26FNO4 and a molecular weight of 411.47 g/mol. Its IUPAC name is N-[(3,5-dimethoxyphenyl)methyl]-N-(3-fluoro-6-methyl-6-phenoxycyclohexa-1,3-dien-1-yl)acetamide.

Molecular Properties

Compound NameN-[(3,5-dimethoxyphenyl)methyl]-N-(3-fluoro-6-methyl-6-phenoxycyclohexa-1,3-dien-1-yl)acetamide
PubChem CID143430291
Molecular FormulaC24H26FNO4
Molecular Weight411.47 g/mol
Exact Mass411.18
IUPAC NameN-[(3,5-dimethoxyphenyl)methyl]-N-(3-fluoro-6-methyl-6-phenoxycyclohexa-1,3-dien-1-yl)acetamide
SMILESCOc1cc(CN(C(C)=O)C2=CC(F)=CCC2(C)Oc2ccccc2)cc(OC)c1
InChIInChI=1S/C24H26FNO4/c1-17(27)26(16-18-12-21(28-3)15-22(13-18)29-4)23-14-19(25)10-11-24(23,2)30-20-8-6-5-7-9-20/h5-10,12-15H,11,16H2,1-4H3
InChIKeyQCLIJTGZYHPTRX-UHFFFAOYSA-N
XLogP5.03
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.47
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethoxyphenyl)methyl]-N-(3-fluoro-6-methyl-6-phenoxycyclohexa-1,3-dien-1-yl)acetamide?
The IUPAC name of N-[(3,5-dimethoxyphenyl)methyl]-N-(3-fluoro-6-methyl-6-phenoxycyclohexa-1,3-dien-1-yl)acetamide (CID 143430291) is N-[(3,5-dimethoxyphenyl)methyl]-N-(3-fluoro-6-methyl-6-phenoxycyclohexa-1,3-dien-1-yl)acetamide.
What is the SMILES notation for N-[(3,5-dimethoxyphenyl)methyl]-N-(3-fluoro-6-methyl-6-phenoxycyclohexa-1,3-dien-1-yl)acetamide?
The canonical SMILES for N-[(3,5-dimethoxyphenyl)methyl]-N-(3-fluoro-6-methyl-6-phenoxycyclohexa-1,3-dien-1-yl)acetamide is COc1cc(CN(C(C)=O)C2=CC(F)=CCC2(C)Oc2ccccc2)cc(OC)c1.
What is the InChIKey of N-[(3,5-dimethoxyphenyl)methyl]-N-(3-fluoro-6-methyl-6-phenoxycyclohexa-1,3-dien-1-yl)acetamide?
The InChIKey is QCLIJTGZYHPTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FNO4/c1-17(27)26(16-18-12-21(28-3)15-22(13-18)29-4)23-14-19(25)10-11-24(23,2)30-20-8-6-5-7-9-20/h5-10,12-15H,11,16H2,1-4H3.
What are the key properties of N-[(3,5-dimethoxyphenyl)methyl]-N-(3-fluoro-6-methyl-6-phenoxycyclohexa-1,3-dien-1-yl)acetamide?
N-[(3,5-dimethoxyphenyl)methyl]-N-(3-fluoro-6-methyl-6-phenoxycyclohexa-1,3-dien-1-yl)acetamide has a molecular weight of 411.47 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethoxyphenyl)methyl]-N-(3-fluoro-6-methyl-6-phenoxycyclohexa-1,3-dien-1-yl)acetamide is sourced from PubChem (CID 143430291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).