sodium 1-[4-(3,4-dichlorophenyl)-3-fluorophenyl]cyclopropane-1-carboxylate

C16H10Cl2FNaO2 — CID 53468997

IUPACsodium 1-[4-(3,4-dichlorophenyl)-3-fluorophenyl]cyclopropane-1-carboxylate
SMILESO=C([O-])C1(c2ccc(-c3ccc(Cl)c(Cl)c3)c(F)c2)CC1.[Na+]
InChIInChI=1S/C16H11Cl2FO2.Na/c17-12-4-1-9(7-13(12)18)11-3-2-10(8-14(11)19)16(5-6-16)15(20)21;/h1-4,7-8H,5-6H2,(H,20,21);/q;+1/p-1
InChIKeyVNOJJOKLWQICSO-UHFFFAOYSA-M
MW347.15 g/mol
LogP0.58
Rot. Bonds3

About sodium 1-[4-(3,4-dichlorophenyl)-3-fluorophenyl]cyclopropane-1-carboxylate

sodium 1-[4-(3,4-dichlorophenyl)-3-fluorophenyl]cyclopropane-1-carboxylate (PubChem CID 53468997) has the molecular formula C16H10Cl2FNaO2 and a molecular weight of 347.15 g/mol. Its IUPAC name is sodium 1-[4-(3,4-dichlorophenyl)-3-fluorophenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namesodium 1-[4-(3,4-dichlorophenyl)-3-fluorophenyl]cyclopropane-1-carboxylate
PubChem CID53468997
Molecular FormulaC16H10Cl2FNaO2
Molecular Weight347.15 g/mol
Exact Mass345.99
IUPAC Namesodium 1-[4-(3,4-dichlorophenyl)-3-fluorophenyl]cyclopropane-1-carboxylate
SMILESO=C([O-])C1(c2ccc(-c3ccc(Cl)c(Cl)c3)c(F)c2)CC1.[Na+]
InChIInChI=1S/C16H11Cl2FO2.Na/c17-12-4-1-9(7-13(12)18)11-3-2-10(8-14(11)19)16(5-6-16)15(20)21;/h1-4,7-8H,5-6H2,(H,20,21);/q;+1/p-1
InChIKeyVNOJJOKLWQICSO-UHFFFAOYSA-M
XLogP0.58
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.15
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(4-bromo-3-fluorophenyl)-3-fluorophenyl]cyclopropane-1-carboxylic acid
CID 11501240
[1-[[1-[4-(3,4-dichlorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]-methylamino]-3-(2-oxopropylamino)propan-2-yl] acetate
CID 86698892
2-chloro-4-(2,4-difluorophenyl)benzoate
CID 86307272
1-[4-[4-[1-[4-(3,4-difluorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]oxyphenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid
CID 87891610
1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 6931371
2-(3,4-dichlorophenyl)-6-fluorobenzoyl chloride
CID 134623207
1-[2-chloro-4-(4-chloro-2-fluorophenyl)phenyl]ethanone
CID 82782556
1-(3,4-difluorophenyl)-4-pentylcyclohexane-1-carboxylate
CID 46864047
methyl 1-[4-(4-bromo-2-fluorophenyl)phenyl]cyclopropane-1-carboxylate
CID 71266207
1-[3-(2-fluorophenyl)phenyl]cyclopropane-1-carboxylic acid
CID 83549721
ethyl 1-(3,4-dichlorophenyl)cyclopropane-1-carboxylate
CID 105426581
1-(3-chlorophenyl)cyclopentane-1-carboxylate
CID 26365664

Frequently Asked Questions

What is the IUPAC name of sodium 1-[4-(3,4-dichlorophenyl)-3-fluorophenyl]cyclopropane-1-carboxylate?
The IUPAC name of sodium 1-[4-(3,4-dichlorophenyl)-3-fluorophenyl]cyclopropane-1-carboxylate (CID 53468997) is sodium 1-[4-(3,4-dichlorophenyl)-3-fluorophenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for sodium 1-[4-(3,4-dichlorophenyl)-3-fluorophenyl]cyclopropane-1-carboxylate?
The canonical SMILES for sodium 1-[4-(3,4-dichlorophenyl)-3-fluorophenyl]cyclopropane-1-carboxylate is O=C([O-])C1(c2ccc(-c3ccc(Cl)c(Cl)c3)c(F)c2)CC1.[Na+].
What is the InChIKey of sodium 1-[4-(3,4-dichlorophenyl)-3-fluorophenyl]cyclopropane-1-carboxylate?
The InChIKey is VNOJJOKLWQICSO-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H11Cl2FO2.Na/c17-12-4-1-9(7-13(12)18)11-3-2-10(8-14(11)19)16(5-6-16)15(20)21;/h1-4,7-8H,5-6H2,(H,20,21);/q;+1/p-1.
What are the key properties of sodium 1-[4-(3,4-dichlorophenyl)-3-fluorophenyl]cyclopropane-1-carboxylate?
sodium 1-[4-(3,4-dichlorophenyl)-3-fluorophenyl]cyclopropane-1-carboxylate has a molecular weight of 347.15 g/mol, XLogP of 0.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-[4-(3,4-dichlorophenyl)-3-fluorophenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 53468997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).