2-carboxy-4-cyclopropyl-5-(4-fluorophenyl)phenolate

C16H12FO3- — CID 131746407

IUPAC2-carboxy-4-cyclopropyl-5-(4-fluorophenyl)phenolate
SMILESO=C(O)c1cc(C2CC2)c(-c2ccc(F)cc2)cc1[O-]
InChIInChI=1S/C16H13FO3/c17-11-5-3-10(4-6-11)13-8-15(18)14(16(19)20)7-12(13)9-1-2-9/h3-9,18H,1-2H2,(H,19,20)/p-1
InChIKeySCLJCPKRNILHQT-UHFFFAOYSA-M
MW271.27 g/mol
LogP3.14
Rot. Bonds3

About 2-carboxy-4-cyclopropyl-5-(4-fluorophenyl)phenolate

2-carboxy-4-cyclopropyl-5-(4-fluorophenyl)phenolate (PubChem CID 131746407) has the molecular formula C16H12FO3- and a molecular weight of 271.27 g/mol. Its IUPAC name is 2-carboxy-4-cyclopropyl-5-(4-fluorophenyl)phenolate.

Molecular Properties

Compound Name2-carboxy-4-cyclopropyl-5-(4-fluorophenyl)phenolate
PubChem CID131746407
Molecular FormulaC16H12FO3-
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Name2-carboxy-4-cyclopropyl-5-(4-fluorophenyl)phenolate
SMILESO=C(O)c1cc(C2CC2)c(-c2ccc(F)cc2)cc1[O-]
InChIInChI=1S/C16H13FO3/c17-11-5-3-10(4-6-11)13-8-15(18)14(16(19)20)7-12(13)9-1-2-9/h3-9,18H,1-2H2,(H,19,20)/p-1
InChIKeySCLJCPKRNILHQT-UHFFFAOYSA-M
XLogP3.14
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 5-cyclopropyl-4-(4-fluorophenyl)-2-thiomorpholin-4-ylbenzoate
CID 118897573
2-cyclopropyl-5-fluorobenzoic acid
CID 62490498
1-cyclopropyl-4,5-diethyl-2-(4-fluorophenyl)benzene
CID 129143320
2-carboxy-4-(4-fluorophenyl)phenolate;2-hydroxyethyl(trimethyl)azanium
CID 68747995
2-fluoro-4-(4-fluorophenyl)-3-(4-propoxycyclohexyl)benzoic acid
CID 67939819
6-chloro-4-(4-fluorophenyl)pyridine-3-carboxylic acid
CID 23502836
5-[3-cyclopropyl-5-(4-fluorophenyl)pyrazol-1-yl]-2-fluorobenzoic acid
CID 166327495
2-(4-fluorophenyl)-4-(trifluoromethyl)benzoic acid
CID 172648600
2-(azetidin-2-yl)-4-fluorobenzoic acid
CID 55297261
1-[1-[[5-cyclopropyl-4-(4-fluorophenyl)-2-propan-2-yloxyphenyl]methyl]piperidin-4-yl]-3-ethyl-2-oxopyridine-4-carboxylic acid
CID 118037888
7-(4-fluorophenyl)-1-methyl-1H-2,3-benzoxazine-4-carboxylic acid
CID 122534469
5-(4-fluorophenyl)-6-methyl-2-propylpyridine-3-carboxylic acid
CID 114834320

Frequently Asked Questions

What is the IUPAC name of 2-carboxy-4-cyclopropyl-5-(4-fluorophenyl)phenolate?
The IUPAC name of 2-carboxy-4-cyclopropyl-5-(4-fluorophenyl)phenolate (CID 131746407) is 2-carboxy-4-cyclopropyl-5-(4-fluorophenyl)phenolate.
What is the SMILES notation for 2-carboxy-4-cyclopropyl-5-(4-fluorophenyl)phenolate?
The canonical SMILES for 2-carboxy-4-cyclopropyl-5-(4-fluorophenyl)phenolate is O=C(O)c1cc(C2CC2)c(-c2ccc(F)cc2)cc1[O-].
What is the InChIKey of 2-carboxy-4-cyclopropyl-5-(4-fluorophenyl)phenolate?
The InChIKey is SCLJCPKRNILHQT-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H13FO3/c17-11-5-3-10(4-6-11)13-8-15(18)14(16(19)20)7-12(13)9-1-2-9/h3-9,18H,1-2H2,(H,19,20)/p-1.
What are the key properties of 2-carboxy-4-cyclopropyl-5-(4-fluorophenyl)phenolate?
2-carboxy-4-cyclopropyl-5-(4-fluorophenyl)phenolate has a molecular weight of 271.27 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-4-cyclopropyl-5-(4-fluorophenyl)phenolate is sourced from PubChem (CID 131746407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).