1-[4-[4-[5-fluoro-3-(hydroxyamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C20H16FNO3S — CID 90264776

IUPAC1-[4-[4-[5-fluoro-3-(hydroxyamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(-c3ccc(-c4sc(F)cc4NO)cc3)cc2)CC1
InChIInChI=1S/C20H16FNO3S/c21-17-11-16(22-25)18(26-17)14-3-1-12(2-4-14)13-5-7-15(8-6-13)20(9-10-20)19(23)24/h1-8,11,22,25H,9-10H2,(H,23,24)
InChIKeyYDCGEBZEAGBDFN-UHFFFAOYSA-N
MW369.42 g/mol
LogP5.14
Rot. Bonds5

About 1-[4-[4-[5-fluoro-3-(hydroxyamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[5-fluoro-3-(hydroxyamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 90264776) has the molecular formula C20H16FNO3S and a molecular weight of 369.42 g/mol. Its IUPAC name is 1-[4-[4-[5-fluoro-3-(hydroxyamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[5-fluoro-3-(hydroxyamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID90264776
Molecular FormulaC20H16FNO3S
Molecular Weight369.42 g/mol
Exact Mass369.08
IUPAC Name1-[4-[4-[5-fluoro-3-(hydroxyamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(-c3ccc(-c4sc(F)cc4NO)cc3)cc2)CC1
InChIInChI=1S/C20H16FNO3S/c21-17-11-16(22-25)18(26-17)14-3-1-12(2-4-14)13-5-7-15(8-6-13)20(9-10-20)19(23)24/h1-8,11,22,25H,9-10H2,(H,23,24)
InChIKeyYDCGEBZEAGBDFN-UHFFFAOYSA-N
XLogP5.14
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.42
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[5-fluoro-3-(hydroxyamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[5-fluoro-3-(hydroxyamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 90264776) is 1-[4-[4-[5-fluoro-3-(hydroxyamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[5-fluoro-3-(hydroxyamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[5-fluoro-3-(hydroxyamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is O=C(O)C1(c2ccc(-c3ccc(-c4sc(F)cc4NO)cc3)cc2)CC1.
What is the InChIKey of 1-[4-[4-[5-fluoro-3-(hydroxyamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is YDCGEBZEAGBDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FNO3S/c21-17-11-16(22-25)18(26-17)14-3-1-12(2-4-14)13-5-7-15(8-6-13)20(9-10-20)19(23)24/h1-8,11,22,25H,9-10H2,(H,23,24).
What are the key properties of 1-[4-[4-[5-fluoro-3-(hydroxyamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[5-fluoro-3-(hydroxyamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 369.42 g/mol, XLogP of 5.14, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[5-fluoro-3-(hydroxyamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 90264776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).