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

C27H25Cl2F2NO6 — CID 162675489

IUPAC[2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoate
SMILESCOc1ccc(C(Cc2c(Cl)cncc2Cl)OC(=O)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1OC
InChIInChI=1S/C27H25Cl2F2NO6/c1-34-21-7-5-16(9-24(21)35-2)23(11-18-19(28)12-32-13-20(18)29)37-26(33)17-6-8-22(38-27(30)31)25(10-17)36-14-15-3-4-15/h5-10,12-13,15,23,27H,3-4,11,14H2,1-2H3
InChIKeyFQXMGNGXEISOLZ-UHFFFAOYSA-N
MW568.40 g/mol
LogP6.94
Rot. Bonds12

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

[2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoate (PubChem CID 162675489) has the molecular formula C27H25Cl2F2NO6 and a molecular weight of 568.40 g/mol. Its IUPAC name is [2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name[2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoate
PubChem CID162675489
Molecular FormulaC27H25Cl2F2NO6
Molecular Weight568.40 g/mol
Exact Mass567.10
IUPAC Name[2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoate
SMILESCOc1ccc(C(Cc2c(Cl)cncc2Cl)OC(=O)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1OC
InChIInChI=1S/C27H25Cl2F2NO6/c1-34-21-7-5-16(9-24(21)35-2)23(11-18-19(28)12-32-13-20(18)29)37-26(33)17-6-8-22(38-27(30)31)25(10-17)36-14-15-3-4-15/h5-10,12-13,15,23,27H,3-4,11,14H2,1-2H3
InChIKeyFQXMGNGXEISOLZ-UHFFFAOYSA-N
XLogP6.94
TPSA76.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.40
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoate?
The IUPAC name of [2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoate (CID 162675489) is [2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoate.
What is the SMILES notation for [2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoate?
The canonical SMILES for [2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoate is COc1ccc(C(Cc2c(Cl)cncc2Cl)OC(=O)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1OC.
What is the InChIKey of [2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoate?
The InChIKey is FQXMGNGXEISOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2F2NO6/c1-34-21-7-5-16(9-24(21)35-2)23(11-18-19(28)12-32-13-20(18)29)37-26(33)17-6-8-22(38-27(30)31)25(10-17)36-14-15-3-4-15/h5-10,12-13,15,23,27H,3-4,11,14H2,1-2H3.
What are the key properties of [2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoate?
[2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoate has a molecular weight of 568.40 g/mol, XLogP of 6.94, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoate is sourced from PubChem (CID 162675489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).