dimethyl 4-cyano-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]heptanedioate

C21H25F2NO6 — CID 18973702

IUPACdimethyl 4-cyano-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]heptanedioate
SMILESCOC(=O)CCC(C#N)(CCC(=O)OC)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIInChI=1S/C21H25F2NO6/c1-27-18(25)7-9-21(13-24,10-8-19(26)28-2)15-5-6-16(30-20(22)23)17(11-15)29-12-14-3-4-14/h5-6,11,14,20H,3-4,7-10,12H2,1-2H3
InChIKeyCFKGFCOKRCXTIG-UHFFFAOYSA-N
MW425.43 g/mol
LogP3.74
Rot. Bonds12

About dimethyl 4-cyano-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]heptanedioate

dimethyl 4-cyano-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]heptanedioate (PubChem CID 18973702) has the molecular formula C21H25F2NO6 and a molecular weight of 425.43 g/mol. Its IUPAC name is dimethyl 4-cyano-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]heptanedioate.

Molecular Properties

Compound Namedimethyl 4-cyano-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]heptanedioate
PubChem CID18973702
Molecular FormulaC21H25F2NO6
Molecular Weight425.43 g/mol
Exact Mass425.16
IUPAC Namedimethyl 4-cyano-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]heptanedioate
SMILESCOC(=O)CCC(C#N)(CCC(=O)OC)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIInChI=1S/C21H25F2NO6/c1-27-18(25)7-9-21(13-24,10-8-19(26)28-2)15-5-6-16(30-20(22)23)17(11-15)29-12-14-3-4-14/h5-6,11,14,20H,3-4,7-10,12H2,1-2H3
InChIKeyCFKGFCOKRCXTIG-UHFFFAOYSA-N
XLogP3.74
TPSA94.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.43
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoyl]amino]acetate
CID 175497729
methyl 2-[[cyano-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]amino]-2-oxoacetate
CID 54502547
ethyl 3-cyano-5-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pentanoate
CID 169091022
N'-[cyano-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]oxamide
CID 54255513
methyl 2-[(2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]acetate
CID 175174613
methyl (2S,4S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)anilino]pyrrolidine-2-carboxylate
CID 175911274
4-cyano-4-(3,4-dichlorophenyl)-7-methoxy-7-oxoheptanoate
CID 22741721
N-[5-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-2-pyridinyl]acetamide
CID 169091031
[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl propan-2-yl carbonate
CID 89485014
4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-hydroxycyclohexane-1-carbonitrile
CID 141095883
4-(difluoromethoxy)-3-[(2,2,3,3-tetradeuteriocyclopropyl)methoxy]benzoic acid
CID 71315100
1-(cyclopropylmethoxy)-2-(difluoromethoxy)benzene
CID 54215709

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-cyano-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]heptanedioate?
The IUPAC name of dimethyl 4-cyano-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]heptanedioate (CID 18973702) is dimethyl 4-cyano-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]heptanedioate.
What is the SMILES notation for dimethyl 4-cyano-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]heptanedioate?
The canonical SMILES for dimethyl 4-cyano-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]heptanedioate is COC(=O)CCC(C#N)(CCC(=O)OC)c1ccc(OC(F)F)c(OCC2CC2)c1.
What is the InChIKey of dimethyl 4-cyano-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]heptanedioate?
The InChIKey is CFKGFCOKRCXTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2NO6/c1-27-18(25)7-9-21(13-24,10-8-19(26)28-2)15-5-6-16(30-20(22)23)17(11-15)29-12-14-3-4-14/h5-6,11,14,20H,3-4,7-10,12H2,1-2H3.
What are the key properties of dimethyl 4-cyano-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]heptanedioate?
dimethyl 4-cyano-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]heptanedioate has a molecular weight of 425.43 g/mol, XLogP of 3.74, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-cyano-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]heptanedioate is sourced from PubChem (CID 18973702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).