4-chloro-2-[(1,3-dioxoisoindol-2-yl)methoxy]benzoic acid

C16H10ClNO5 — CID 134093288

IUPAC4-chloro-2-[(1,3-dioxoisoindol-2-yl)methoxy]benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1OCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H10ClNO5/c17-9-5-6-12(16(21)22)13(7-9)23-8-18-14(19)10-3-1-2-4-11(10)15(18)20/h1-7H,8H2,(H,21,22)
InChIKeyMPZNRXHGAOMJNC-UHFFFAOYSA-N
MW331.71 g/mol
LogP2.67
Rot. Bonds4

About 4-chloro-2-[(1,3-dioxoisoindol-2-yl)methoxy]benzoic acid

4-chloro-2-[(1,3-dioxoisoindol-2-yl)methoxy]benzoic acid (PubChem CID 134093288) has the molecular formula C16H10ClNO5 and a molecular weight of 331.71 g/mol. Its IUPAC name is 4-chloro-2-[(1,3-dioxoisoindol-2-yl)methoxy]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[(1,3-dioxoisoindol-2-yl)methoxy]benzoic acid
PubChem CID134093288
Molecular FormulaC16H10ClNO5
Molecular Weight331.71 g/mol
Exact Mass331.02
IUPAC Name4-chloro-2-[(1,3-dioxoisoindol-2-yl)methoxy]benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1OCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H10ClNO5/c17-9-5-6-12(16(21)22)13(7-9)23-8-18-14(19)10-3-1-2-4-11(10)15(18)20/h1-7H,8H2,(H,21,22)
InChIKeyMPZNRXHGAOMJNC-UHFFFAOYSA-N
XLogP2.67
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.71
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(1,3-dioxoisoindol-2-yl)methoxy]benzoic acid?
The IUPAC name of 4-chloro-2-[(1,3-dioxoisoindol-2-yl)methoxy]benzoic acid (CID 134093288) is 4-chloro-2-[(1,3-dioxoisoindol-2-yl)methoxy]benzoic acid.
What is the SMILES notation for 4-chloro-2-[(1,3-dioxoisoindol-2-yl)methoxy]benzoic acid?
The canonical SMILES for 4-chloro-2-[(1,3-dioxoisoindol-2-yl)methoxy]benzoic acid is O=C(O)c1ccc(Cl)cc1OCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 4-chloro-2-[(1,3-dioxoisoindol-2-yl)methoxy]benzoic acid?
The InChIKey is MPZNRXHGAOMJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClNO5/c17-9-5-6-12(16(21)22)13(7-9)23-8-18-14(19)10-3-1-2-4-11(10)15(18)20/h1-7H,8H2,(H,21,22).
What are the key properties of 4-chloro-2-[(1,3-dioxoisoindol-2-yl)methoxy]benzoic acid?
4-chloro-2-[(1,3-dioxoisoindol-2-yl)methoxy]benzoic acid has a molecular weight of 331.71 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(1,3-dioxoisoindol-2-yl)methoxy]benzoic acid is sourced from PubChem (CID 134093288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).