cyclohexyl 4-[2-(4-phenylphenoxy)propanoylamino]benzoate

C28H29NO4 — CID 19191526

IUPACcyclohexyl 4-[2-(4-phenylphenoxy)propanoylamino]benzoate
SMILESCC(Oc1ccc(-c2ccccc2)cc1)C(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1
InChIInChI=1S/C28H29NO4/c1-20(32-26-18-14-22(15-19-26)21-8-4-2-5-9-21)27(30)29-24-16-12-23(13-17-24)28(31)33-25-10-6-3-7-11-25/h2,4-5,8-9,12-20,25H,3,6-7,10-11H2,1H3,(H,29,30)
InChIKeyPTBVGACBGXNTCP-UHFFFAOYSA-N
MW443.54 g/mol
LogP6.25
Rot. Bonds7

About cyclohexyl 4-[2-(4-phenylphenoxy)propanoylamino]benzoate

cyclohexyl 4-[2-(4-phenylphenoxy)propanoylamino]benzoate (PubChem CID 19191526) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is cyclohexyl 4-[2-(4-phenylphenoxy)propanoylamino]benzoate.

Molecular Properties

Compound Namecyclohexyl 4-[2-(4-phenylphenoxy)propanoylamino]benzoate
PubChem CID19191526
Molecular FormulaC28H29NO4
Molecular Weight443.54 g/mol
Exact Mass443.21
IUPAC Namecyclohexyl 4-[2-(4-phenylphenoxy)propanoylamino]benzoate
SMILESCC(Oc1ccc(-c2ccccc2)cc1)C(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1
InChIInChI=1S/C28H29NO4/c1-20(32-26-18-14-22(15-19-26)21-8-4-2-5-9-21)27(30)29-24-16-12-23(13-17-24)28(31)33-25-10-6-3-7-11-25/h2,4-5,8-9,12-20,25H,3,6-7,10-11H2,1H3,(H,29,30)
InChIKeyPTBVGACBGXNTCP-UHFFFAOYSA-N
XLogP6.25
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.54
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cyclohexyl 4-[2-(4-tert-butylphenoxy)propanoylamino]benzoate
CID 19203455
N-phenyl-2-(4-phenylphenoxy)propanamide
CID 2969640
4-[[(2S)-2-(4-phenylphenoxy)propanoyl]amino]benzamide
CID 1177972
cyclohexyl 2-(4-phenylphenoxy)propanoate
CID 23961617
N-(4-methoxyphenyl)-2-(4-phenylphenoxy)propanamide
CID 4951720
cyclododecyl 4-acetamidobenzoate
CID 3973983
(2S)-N-cyclopentyl-2-(4-phenylphenoxy)propanamide
CID 7868566
(2S)-N-[4-(2-amino-2-oxoethoxy)phenyl]-2-(4-phenylphenoxy)propanamide
CID 94093464
N-(3-cyclopentyloxyphenyl)-2-phenoxypropanamide
CID 46579795
cyclohexyl 4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoate
CID 17128785
4-[[(2S)-2-phenoxypropanoyl]amino]benzoic acid
CID 1365740
cyclohexyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzoate
CID 19165550

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 4-[2-(4-phenylphenoxy)propanoylamino]benzoate?
The IUPAC name of cyclohexyl 4-[2-(4-phenylphenoxy)propanoylamino]benzoate (CID 19191526) is cyclohexyl 4-[2-(4-phenylphenoxy)propanoylamino]benzoate.
What is the SMILES notation for cyclohexyl 4-[2-(4-phenylphenoxy)propanoylamino]benzoate?
The canonical SMILES for cyclohexyl 4-[2-(4-phenylphenoxy)propanoylamino]benzoate is CC(Oc1ccc(-c2ccccc2)cc1)C(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1.
What is the InChIKey of cyclohexyl 4-[2-(4-phenylphenoxy)propanoylamino]benzoate?
The InChIKey is PTBVGACBGXNTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO4/c1-20(32-26-18-14-22(15-19-26)21-8-4-2-5-9-21)27(30)29-24-16-12-23(13-17-24)28(31)33-25-10-6-3-7-11-25/h2,4-5,8-9,12-20,25H,3,6-7,10-11H2,1H3,(H,29,30).
What are the key properties of cyclohexyl 4-[2-(4-phenylphenoxy)propanoylamino]benzoate?
cyclohexyl 4-[2-(4-phenylphenoxy)propanoylamino]benzoate has a molecular weight of 443.54 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 4-[2-(4-phenylphenoxy)propanoylamino]benzoate is sourced from PubChem (CID 19191526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).