4-cyano-4-(3,4-dichlorophenyl)-7-methoxy-7-oxoheptanoate

C15H14Cl2NO4- — CID 22741721

IUPAC4-cyano-4-(3,4-dichlorophenyl)-7-methoxy-7-oxoheptanoate
SMILESCOC(=O)CCC(C#N)(CCC(=O)[O-])c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H15Cl2NO4/c1-22-14(21)5-7-15(9-18,6-4-13(19)20)10-2-3-11(16)12(17)8-10/h2-3,8H,4-7H2,1H3,(H,19,20)/p-1
InChIKeyMZGHAKHDLACYAT-UHFFFAOYSA-M
MW343.19 g/mol
LogP2.24
Rot. Bonds7

About 4-cyano-4-(3,4-dichlorophenyl)-7-methoxy-7-oxoheptanoate

4-cyano-4-(3,4-dichlorophenyl)-7-methoxy-7-oxoheptanoate (PubChem CID 22741721) has the molecular formula C15H14Cl2NO4- and a molecular weight of 343.19 g/mol. Its IUPAC name is 4-cyano-4-(3,4-dichlorophenyl)-7-methoxy-7-oxoheptanoate.

Molecular Properties

Compound Name4-cyano-4-(3,4-dichlorophenyl)-7-methoxy-7-oxoheptanoate
PubChem CID22741721
Molecular FormulaC15H14Cl2NO4-
Molecular Weight343.19 g/mol
Exact Mass342.03
IUPAC Name4-cyano-4-(3,4-dichlorophenyl)-7-methoxy-7-oxoheptanoate
SMILESCOC(=O)CCC(C#N)(CCC(=O)[O-])c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H15Cl2NO4/c1-22-14(21)5-7-15(9-18,6-4-13(19)20)10-2-3-11(16)12(17)8-10/h2-3,8H,4-7H2,1H3,(H,19,20)/p-1
InChIKeyMZGHAKHDLACYAT-UHFFFAOYSA-M
XLogP2.24
TPSA90.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.19
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-cyano-5-(3,4-dichlorophenyl)nonanedioic acid
CID 57186636
(4S)-4-cyano-4-(3,4-dichlorophenyl)-6-oxohexanoic acid
CID 101140343
4-(3,4-dichlorophenyl)-4-(hydroxymethyl)hept-6-enoic acid;methyl 4-(3,4-dichlorophenyl)-4-(hydroxymethyl)hept-6-enoate
CID 91530799
3-cyano-3-(3,4-dichlorophenyl)-5-(oxan-2-yloxy)pentanoate
CID 22376634
dimethyl 4-cyano-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]heptanedioate
CID 18973702
5-cyano-5-(3,4-dichlorophenyl)-7-(oxan-2-yloxy)heptanoic acid
CID 22376646
ethyl 4-(3,4-dichlorophenyl)-4-hydroxypentanoate
CID 66321487
methyl 5-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxopentanoate
CID 146009587
2-(3,4-dichlorophenyl)-2-methylpropanoate
CID 51664096
methyl 4-(2-chloro-5-fluorophenyl)-4-oxobutanoate
CID 146009733
methyl (2S)-2-amino-2-(3,4-dichlorophenyl)propanoate
CID 93311074
methyl (2R)-2-amino-2-(3,4-dichlorophenyl)propanoate
CID 93311073

Frequently Asked Questions

What is the IUPAC name of 4-cyano-4-(3,4-dichlorophenyl)-7-methoxy-7-oxoheptanoate?
The IUPAC name of 4-cyano-4-(3,4-dichlorophenyl)-7-methoxy-7-oxoheptanoate (CID 22741721) is 4-cyano-4-(3,4-dichlorophenyl)-7-methoxy-7-oxoheptanoate.
What is the SMILES notation for 4-cyano-4-(3,4-dichlorophenyl)-7-methoxy-7-oxoheptanoate?
The canonical SMILES for 4-cyano-4-(3,4-dichlorophenyl)-7-methoxy-7-oxoheptanoate is COC(=O)CCC(C#N)(CCC(=O)[O-])c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-cyano-4-(3,4-dichlorophenyl)-7-methoxy-7-oxoheptanoate?
The InChIKey is MZGHAKHDLACYAT-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H15Cl2NO4/c1-22-14(21)5-7-15(9-18,6-4-13(19)20)10-2-3-11(16)12(17)8-10/h2-3,8H,4-7H2,1H3,(H,19,20)/p-1.
What are the key properties of 4-cyano-4-(3,4-dichlorophenyl)-7-methoxy-7-oxoheptanoate?
4-cyano-4-(3,4-dichlorophenyl)-7-methoxy-7-oxoheptanoate has a molecular weight of 343.19 g/mol, XLogP of 2.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-4-(3,4-dichlorophenyl)-7-methoxy-7-oxoheptanoate is sourced from PubChem (CID 22741721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).