[6-(benzylcarbamoyl)-1,5-difluoro-4-phenylcyclohexa-2,4-dien-1-yl] acetate

C22H19F2NO3 — CID 170991288

IUPAC[6-(benzylcarbamoyl)-1,5-difluoro-4-phenylcyclohexa-2,4-dien-1-yl] acetate
SMILESCC(=O)OC1(F)C=CC(c2ccccc2)=C(F)C1C(=O)NCc1ccccc1
InChIInChI=1S/C22H19F2NO3/c1-15(26)28-22(24)13-12-18(17-10-6-3-7-11-17)20(23)19(22)21(27)25-14-16-8-4-2-5-9-16/h2-13,19H,14H2,1H3,(H,25,27)
InChIKeyOODDNKUPSUMNNK-UHFFFAOYSA-N
MW383.39 g/mol
LogP4.10
Rot. Bonds5

About [6-(benzylcarbamoyl)-1,5-difluoro-4-phenylcyclohexa-2,4-dien-1-yl] acetate

[6-(benzylcarbamoyl)-1,5-difluoro-4-phenylcyclohexa-2,4-dien-1-yl] acetate (PubChem CID 170991288) has the molecular formula C22H19F2NO3 and a molecular weight of 383.39 g/mol. Its IUPAC name is [6-(benzylcarbamoyl)-1,5-difluoro-4-phenylcyclohexa-2,4-dien-1-yl] acetate.

Molecular Properties

Compound Name[6-(benzylcarbamoyl)-1,5-difluoro-4-phenylcyclohexa-2,4-dien-1-yl] acetate
PubChem CID170991288
Molecular FormulaC22H19F2NO3
Molecular Weight383.39 g/mol
Exact Mass383.13
IUPAC Name[6-(benzylcarbamoyl)-1,5-difluoro-4-phenylcyclohexa-2,4-dien-1-yl] acetate
SMILESCC(=O)OC1(F)C=CC(c2ccccc2)=C(F)C1C(=O)NCc1ccccc1
InChIInChI=1S/C22H19F2NO3/c1-15(26)28-22(24)13-12-18(17-10-6-3-7-11-17)20(23)19(22)21(27)25-14-16-8-4-2-5-9-16/h2-13,19H,14H2,1H3,(H,25,27)
InChIKeyOODDNKUPSUMNNK-UHFFFAOYSA-N
XLogP4.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R,3S)-3-acetyloxy-1,4-bis(benzylamino)-1,4-dioxobutan-2-yl] acetate
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1-benzyl-3-methylurea;ethane
CID 90763782
N-benzylcyclobutanecarboxamide
CID 730128
N-benzylcyclopentanecarboxamide
CID 835634
(2R)-N-benzylazetidine-2-carboxamide;hydrochloride
CID 130891385
(2S)-N-benzyl-2-methylcyclopropane-1-carboxamide
CID 164843692
cis-(2S,3R)-N-benzyl-2,3-diphenylcyclopropane-1-carboxamide
CID 101216317
N-benzylethanethioamide
CID 3598879
N-benzyl-4-hydroxycyclohexane-1-carboxamide
CID 21217684
methyl 3-(benzylamino)-2,2-dimethyl-3-oxopropanoate
CID 15185516
4-amino-2-(benzylcarbamoylamino)-4-oxobutanoic acid
CID 61183397
S-[(3S,5S)-5-(benzylcarbamoyl)pyrrolidin-3-yl] ethanethioate
CID 15116364

Frequently Asked Questions

What is the IUPAC name of [6-(benzylcarbamoyl)-1,5-difluoro-4-phenylcyclohexa-2,4-dien-1-yl] acetate?
The IUPAC name of [6-(benzylcarbamoyl)-1,5-difluoro-4-phenylcyclohexa-2,4-dien-1-yl] acetate (CID 170991288) is [6-(benzylcarbamoyl)-1,5-difluoro-4-phenylcyclohexa-2,4-dien-1-yl] acetate.
What is the SMILES notation for [6-(benzylcarbamoyl)-1,5-difluoro-4-phenylcyclohexa-2,4-dien-1-yl] acetate?
The canonical SMILES for [6-(benzylcarbamoyl)-1,5-difluoro-4-phenylcyclohexa-2,4-dien-1-yl] acetate is CC(=O)OC1(F)C=CC(c2ccccc2)=C(F)C1C(=O)NCc1ccccc1.
What is the InChIKey of [6-(benzylcarbamoyl)-1,5-difluoro-4-phenylcyclohexa-2,4-dien-1-yl] acetate?
The InChIKey is OODDNKUPSUMNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2NO3/c1-15(26)28-22(24)13-12-18(17-10-6-3-7-11-17)20(23)19(22)21(27)25-14-16-8-4-2-5-9-16/h2-13,19H,14H2,1H3,(H,25,27).
What are the key properties of [6-(benzylcarbamoyl)-1,5-difluoro-4-phenylcyclohexa-2,4-dien-1-yl] acetate?
[6-(benzylcarbamoyl)-1,5-difluoro-4-phenylcyclohexa-2,4-dien-1-yl] acetate has a molecular weight of 383.39 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(benzylcarbamoyl)-1,5-difluoro-4-phenylcyclohexa-2,4-dien-1-yl] acetate is sourced from PubChem (CID 170991288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).