4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S,3S)-3-diethoxyphosphorylcyclopentyl]aniline

C26H33ClN3O5P — CID 58404534

IUPAC4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S,3S)-3-diethoxyphosphorylcyclopentyl]aniline
SMILESCCOP(=O)(OCC)[C@H]1CC[C@H](Nc2ccc(-c3nc(-c4ccc(OC(C)C)c(Cl)c4)no3)cc2)C1
InChIInChI=1S/C26H33ClN3O5P/c1-5-32-36(31,33-6-2)22-13-12-21(16-22)28-20-10-7-18(8-11-20)26-29-25(30-35-26)19-9-14-24(23(27)15-19)34-17(3)4/h7-11,14-15,17,21-22,28H,5-6,12-13,16H2,1-4H3/t21-,22-/m0/s1
InChIKeyVFGWYCRUZHBFFV-VXKWHMMOSA-N
MW533.99 g/mol
LogP7.44
Rot. Bonds11

About 4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S,3S)-3-diethoxyphosphorylcyclopentyl]aniline

4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S,3S)-3-diethoxyphosphorylcyclopentyl]aniline (PubChem CID 58404534) has the molecular formula C26H33ClN3O5P and a molecular weight of 533.99 g/mol. Its IUPAC name is 4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S,3S)-3-diethoxyphosphorylcyclopentyl]aniline.

Molecular Properties

Compound Name4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S,3S)-3-diethoxyphosphorylcyclopentyl]aniline
PubChem CID58404534
Molecular FormulaC26H33ClN3O5P
Molecular Weight533.99 g/mol
Exact Mass533.18
IUPAC Name4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S,3S)-3-diethoxyphosphorylcyclopentyl]aniline
SMILESCCOP(=O)(OCC)[C@H]1CC[C@H](Nc2ccc(-c3nc(-c4ccc(OC(C)C)c(Cl)c4)no3)cc2)C1
InChIInChI=1S/C26H33ClN3O5P/c1-5-32-36(31,33-6-2)22-13-12-21(16-22)28-20-10-7-18(8-11-20)26-29-25(30-35-26)19-9-14-24(23(27)15-19)34-17(3)4/h7-11,14-15,17,21-22,28H,5-6,12-13,16H2,1-4H3/t21-,22-/m0/s1
InChIKeyVFGWYCRUZHBFFV-VXKWHMMOSA-N
XLogP7.44
TPSA95.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.99
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S,3S)-3-diethoxyphosphorylcyclopentyl]aniline?
The IUPAC name of 4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S,3S)-3-diethoxyphosphorylcyclopentyl]aniline (CID 58404534) is 4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S,3S)-3-diethoxyphosphorylcyclopentyl]aniline.
What is the SMILES notation for 4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S,3S)-3-diethoxyphosphorylcyclopentyl]aniline?
The canonical SMILES for 4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S,3S)-3-diethoxyphosphorylcyclopentyl]aniline is CCOP(=O)(OCC)[C@H]1CC[C@H](Nc2ccc(-c3nc(-c4ccc(OC(C)C)c(Cl)c4)no3)cc2)C1.
What is the InChIKey of 4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S,3S)-3-diethoxyphosphorylcyclopentyl]aniline?
The InChIKey is VFGWYCRUZHBFFV-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H33ClN3O5P/c1-5-32-36(31,33-6-2)22-13-12-21(16-22)28-20-10-7-18(8-11-20)26-29-25(30-35-26)19-9-14-24(23(27)15-19)34-17(3)4/h7-11,14-15,17,21-22,28H,5-6,12-13,16H2,1-4H3/t21-,22-/m0/s1.
What are the key properties of 4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S,3S)-3-diethoxyphosphorylcyclopentyl]aniline?
4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S,3S)-3-diethoxyphosphorylcyclopentyl]aniline has a molecular weight of 533.99 g/mol, XLogP of 7.44, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S,3S)-3-diethoxyphosphorylcyclopentyl]aniline is sourced from PubChem (CID 58404534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).