[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (4-nitrophenyl) carbonate

C25H20Cl2F2N2O7 — CID 90150606

IUPAC[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (4-nitrophenyl) carbonate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)OC(Cc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIInChI=1S/C25H20Cl2F2N2O7/c26-19-11-30-12-20(27)18(19)10-22(38-25(32)36-17-6-4-16(5-7-17)31(33)34)15-3-8-21(37-24(28)29)23(9-15)35-13-14-1-2-14/h3-9,11-12,14,22,24H,1-2,10,13H2
InChIKeyQRMAEISGBSYGIL-UHFFFAOYSA-N
MW569.34 g/mol
LogP7.19
Rot. Bonds11

About [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (4-nitrophenyl) carbonate

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (4-nitrophenyl) carbonate (PubChem CID 90150606) has the molecular formula C25H20Cl2F2N2O7 and a molecular weight of 569.34 g/mol. Its IUPAC name is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (4-nitrophenyl) carbonate
PubChem CID90150606
Molecular FormulaC25H20Cl2F2N2O7
Molecular Weight569.34 g/mol
Exact Mass568.06
IUPAC Name[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (4-nitrophenyl) carbonate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)OC(Cc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIInChI=1S/C25H20Cl2F2N2O7/c26-19-11-30-12-20(27)18(19)10-22(38-25(32)36-17-6-4-16(5-7-17)31(33)34)15-3-8-21(37-24(28)29)23(9-15)35-13-14-1-2-14/h3-9,11-12,14,22,24H,1-2,10,13H2
InChIKeyQRMAEISGBSYGIL-UHFFFAOYSA-N
XLogP7.19
TPSA110.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.34
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] phenyl carbonate
CID 89455916
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] propanoate
CID 71174216
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(4-nitrophenyl)sulfonyl-1,3-thiazolidine-2-carboxylate
CID 123917357
[(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-dichloro-4-pyridinyl)ethyl] pyrrolidine-2-carboxylate
CID 78006618
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-(cyclopropylmethoxy)-3-(hydroxymethyl)benzoate
CID 90205239
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-3-chloro-1,3-thiazolidine-2-carboxylate
CID 118569631
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 6-(dimethylamino)naphthalene-2-carboxylate
CID 67494946
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-[[4-(methylsulfamoyl)phenyl]sulfonylamino]acetate
CID 129094621
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (3-chlorophenyl)sulfanylformate
CID 89459863
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-[2-(dimethylamino)ethylsulfonyloxy]benzoate
CID 90194523

Frequently Asked Questions

What is the IUPAC name of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (4-nitrophenyl) carbonate?
The IUPAC name of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (4-nitrophenyl) carbonate (CID 90150606) is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (4-nitrophenyl) carbonate.
What is the SMILES notation for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (4-nitrophenyl) carbonate?
The canonical SMILES for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (4-nitrophenyl) carbonate is O=C(Oc1ccc([N+](=O)[O-])cc1)OC(Cc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1.
What is the InChIKey of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (4-nitrophenyl) carbonate?
The InChIKey is QRMAEISGBSYGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2F2N2O7/c26-19-11-30-12-20(27)18(19)10-22(38-25(32)36-17-6-4-16(5-7-17)31(33)34)15-3-8-21(37-24(28)29)23(9-15)35-13-14-1-2-14/h3-9,11-12,14,22,24H,1-2,10,13H2.
What are the key properties of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (4-nitrophenyl) carbonate?
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (4-nitrophenyl) carbonate has a molecular weight of 569.34 g/mol, XLogP of 7.19, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (4-nitrophenyl) carbonate is sourced from PubChem (CID 90150606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).