2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]acetic acid

C16H13ClFNO4 — CID 14277490

IUPAC2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]acetic acid
SMILESO=C(O)Cc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl
InChIInChI=1S/C16H13ClFNO4/c17-11-7-12(18)13(5-8(11)6-14(20)21)19-15(22)9-3-1-2-4-10(9)16(19)23/h5,7H,1-4,6H2,(H,20,21)
InChIKeyVXGOVXCPVMXVMQ-UHFFFAOYSA-N
MW337.73 g/mol
LogP2.85
Rot. Bonds3

About 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]acetic acid

2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]acetic acid (PubChem CID 14277490) has the molecular formula C16H13ClFNO4 and a molecular weight of 337.73 g/mol. Its IUPAC name is 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]acetic acid
PubChem CID14277490
Molecular FormulaC16H13ClFNO4
Molecular Weight337.73 g/mol
Exact Mass337.05
IUPAC Name2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]acetic acid
SMILESO=C(O)Cc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl
InChIInChI=1S/C16H13ClFNO4/c17-11-7-12(18)13(5-8(11)6-14(20)21)19-15(22)9-3-1-2-4-10(9)16(19)23/h5,7H,1-4,6H2,(H,20,21)
InChIKeyVXGOVXCPVMXVMQ-UHFFFAOYSA-N
XLogP2.85
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.73
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]acetic acid?
The IUPAC name of 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]acetic acid (CID 14277490) is 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]acetic acid?
The canonical SMILES for 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]acetic acid is O=C(O)Cc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl.
What is the InChIKey of 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]acetic acid?
The InChIKey is VXGOVXCPVMXVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO4/c17-11-7-12(18)13(5-8(11)6-14(20)21)19-15(22)9-3-1-2-4-10(9)16(19)23/h5,7H,1-4,6H2,(H,20,21).
What are the key properties of 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]acetic acid?
2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]acetic acid has a molecular weight of 337.73 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]acetic acid is sourced from PubChem (CID 14277490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).