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

C21H21Cl2F2NO4 — CID 71174216

IUPAC[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] propanoate
SMILESCCC(=O)OC(Cc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIInChI=1S/C21H21Cl2F2NO4/c1-2-20(27)29-18(8-14-15(22)9-26-10-16(14)23)13-5-6-17(30-21(24)25)19(7-13)28-11-12-3-4-12/h5-7,9-10,12,18,21H,2-4,8,11H2,1H3
InChIKeyDMMJLSGSMOMSGJ-UHFFFAOYSA-N
MW460.30 g/mol
LogP6.02
Rot. Bonds10

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

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] propanoate (PubChem CID 71174216) has the molecular formula C21H21Cl2F2NO4 and a molecular weight of 460.30 g/mol. Its IUPAC name is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] propanoate.

Molecular Properties

Compound Name[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] propanoate
PubChem CID71174216
Molecular FormulaC21H21Cl2F2NO4
Molecular Weight460.30 g/mol
Exact Mass459.08
IUPAC Name[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] propanoate
SMILESCCC(=O)OC(Cc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIInChI=1S/C21H21Cl2F2NO4/c1-2-20(27)29-18(8-14-15(22)9-26-10-16(14)23)13-5-6-17(30-21(24)25)19(7-13)28-11-12-3-4-12/h5-7,9-10,12,18,21H,2-4,8,11H2,1H3
InChIKeyDMMJLSGSMOMSGJ-UHFFFAOYSA-N
XLogP6.02
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.30
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(3,4-dimethoxyanilino)-3-oxopropanoate
CID 123930374
[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 89460047
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] pyrrolidine-2-carboxylate
CID 78006618
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-aminobenzoate
CID 90192446
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-[[4-(methylsulfamoyl)phenyl]sulfonylamino]acetate
CID 129094621
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-(cyclopropylmethoxy)-3-(hydroxymethyl)benzoate
CID 90205239
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 59443762
[(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
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] (3-chlorophenyl)sulfanylformate
CID 89459863
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-[[4-(methanesulfonamido)phenyl]sulfonylamino]acetate
CID 89460005

Frequently Asked Questions

What is the IUPAC name of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] propanoate?
The IUPAC name of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] propanoate (CID 71174216) is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] propanoate.
What is the SMILES notation for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] propanoate?
The canonical SMILES for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] propanoate is CCC(=O)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] propanoate?
The InChIKey is DMMJLSGSMOMSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2F2NO4/c1-2-20(27)29-18(8-14-15(22)9-26-10-16(14)23)13-5-6-17(30-21(24)25)19(7-13)28-11-12-3-4-12/h5-7,9-10,12,18,21H,2-4,8,11H2,1H3.
What are the key properties of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] propanoate?
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] propanoate has a molecular weight of 460.30 g/mol, XLogP of 6.02, 10 rotatable bonds, 0 hydrogen bond donors, and 5 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] propanoate is sourced from PubChem (CID 71174216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).