[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichlorooxy-4-pyridinyl)ethyl] 2-acetyloxy-2-phenylacetate

C28H25Cl2F2NO8 — CID 67539393

IUPAC[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichlorooxy-4-pyridinyl)ethyl] 2-acetyloxy-2-phenylacetate
SMILESCC(=O)OC(C(=O)OCC(c1ccc(OC(F)F)c(OCC2CC2)c1)c1c(OCl)cncc1OCl)c1ccccc1
InChIInChI=1S/C28H25Cl2F2NO8/c1-16(34)38-26(18-5-3-2-4-6-18)27(35)37-15-20(25-23(40-29)12-33-13-24(25)41-30)19-9-10-21(39-28(31)32)22(11-19)36-14-17-7-8-17/h2-6,9-13,17,20,26,28H,7-8,14-15H2,1H3
InChIKeyOWBOMOQNRWXDTG-UHFFFAOYSA-N
MW612.41 g/mol
LogP6.52
Rot. Bonds14

About [2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichlorooxy-4-pyridinyl)ethyl] 2-acetyloxy-2-phenylacetate

[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichlorooxy-4-pyridinyl)ethyl] 2-acetyloxy-2-phenylacetate (PubChem CID 67539393) has the molecular formula C28H25Cl2F2NO8 and a molecular weight of 612.41 g/mol. Its IUPAC name is [2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichlorooxy-4-pyridinyl)ethyl] 2-acetyloxy-2-phenylacetate.

Molecular Properties

Compound Name[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichlorooxy-4-pyridinyl)ethyl] 2-acetyloxy-2-phenylacetate
PubChem CID67539393
Molecular FormulaC28H25Cl2F2NO8
Molecular Weight612.41 g/mol
Exact Mass611.09
IUPAC Name[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichlorooxy-4-pyridinyl)ethyl] 2-acetyloxy-2-phenylacetate
SMILESCC(=O)OC(C(=O)OCC(c1ccc(OC(F)F)c(OCC2CC2)c1)c1c(OCl)cncc1OCl)c1ccccc1
InChIInChI=1S/C28H25Cl2F2NO8/c1-16(34)38-26(18-5-3-2-4-6-18)27(35)37-15-20(25-23(40-29)12-33-13-24(25)41-30)19-9-10-21(39-28(31)32)22(11-19)36-14-17-7-8-17/h2-6,9-13,17,20,26,28H,7-8,14-15H2,1H3
InChIKeyOWBOMOQNRWXDTG-UHFFFAOYSA-N
XLogP6.52
TPSA102.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.41
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichlorooxy-4-pyridinyl)ethyl] 2-acetyloxy-2-phenylacetate with MolForge

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Related Compounds

[5-chlorooxy-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-pyridinyl] hypochlorite
CID 134323952
[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-pyridin-3-ylmethanamine
CID 68521776
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] propanoate
CID 71174216
3-O-tert-butyl 1-O-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2R)-2-amino-2-phenylpropanedioate
CID 68896388
3,5-dichloro-4-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]propyl]pyridine
CID 71201853
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-1-benzylpyrrolidine-2-carboxylate
CID 71174383
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-aminobenzoate
CID 90192446
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 59443762
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichlorooxy-4-pyridinyl)ethyl] 4-[2-(dimethylamino)ethylcarbamoylamino]benzoate
CID 118519504
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 1-phenacylpyrrolidine-2-carboxylate
CID 71092621
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2R)-1-benzoylpyrrolidine-2-carboxylate
CID 71092693
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(3,4-dimethoxyanilino)-3-oxopropanoate
CID 123930374

Frequently Asked Questions

What is the IUPAC name of [2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichlorooxy-4-pyridinyl)ethyl] 2-acetyloxy-2-phenylacetate?
The IUPAC name of [2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichlorooxy-4-pyridinyl)ethyl] 2-acetyloxy-2-phenylacetate (CID 67539393) is [2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichlorooxy-4-pyridinyl)ethyl] 2-acetyloxy-2-phenylacetate.
What is the SMILES notation for [2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichlorooxy-4-pyridinyl)ethyl] 2-acetyloxy-2-phenylacetate?
The canonical SMILES for [2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichlorooxy-4-pyridinyl)ethyl] 2-acetyloxy-2-phenylacetate is CC(=O)OC(C(=O)OCC(c1ccc(OC(F)F)c(OCC2CC2)c1)c1c(OCl)cncc1OCl)c1ccccc1.
What is the InChIKey of [2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichlorooxy-4-pyridinyl)ethyl] 2-acetyloxy-2-phenylacetate?
The InChIKey is OWBOMOQNRWXDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2F2NO8/c1-16(34)38-26(18-5-3-2-4-6-18)27(35)37-15-20(25-23(40-29)12-33-13-24(25)41-30)19-9-10-21(39-28(31)32)22(11-19)36-14-17-7-8-17/h2-6,9-13,17,20,26,28H,7-8,14-15H2,1H3.
What are the key properties of [2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichlorooxy-4-pyridinyl)ethyl] 2-acetyloxy-2-phenylacetate?
[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichlorooxy-4-pyridinyl)ethyl] 2-acetyloxy-2-phenylacetate has a molecular weight of 612.41 g/mol, XLogP of 6.52, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichlorooxy-4-pyridinyl)ethyl] 2-acetyloxy-2-phenylacetate is sourced from PubChem (CID 67539393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).