5-[5-[(4-carboxyphenyl)iminomethyl]furan-2-yl]-2-chlorobenzoic acid

C19H12ClNO5 — CID 1276352

IUPAC5-[5-[(4-carboxyphenyl)iminomethyl]furan-2-yl]-2-chlorobenzoic acid
SMILESO=C(O)c1ccc(/N=C/c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)cc1
InChIInChI=1S/C19H12ClNO5/c20-16-7-3-12(9-15(16)19(24)25)17-8-6-14(26-17)10-21-13-4-1-11(2-5-13)18(22)23/h1-10H,(H,22,23)(H,24,25)/b21-10+
InChIKeyOIHISQMUVMIOSX-UFFVCSGVSA-N
MW369.76 g/mol
LogP4.75
Rot. Bonds5

About 5-[5-[(4-carboxyphenyl)iminomethyl]furan-2-yl]-2-chlorobenzoic acid

5-[5-[(4-carboxyphenyl)iminomethyl]furan-2-yl]-2-chlorobenzoic acid (PubChem CID 1276352) has the molecular formula C19H12ClNO5 and a molecular weight of 369.76 g/mol. Its IUPAC name is 5-[5-[(4-carboxyphenyl)iminomethyl]furan-2-yl]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[5-[(4-carboxyphenyl)iminomethyl]furan-2-yl]-2-chlorobenzoic acid
PubChem CID1276352
Molecular FormulaC19H12ClNO5
Molecular Weight369.76 g/mol
Exact Mass369.04
IUPAC Name5-[5-[(4-carboxyphenyl)iminomethyl]furan-2-yl]-2-chlorobenzoic acid
SMILESO=C(O)c1ccc(/N=C/c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)cc1
InChIInChI=1S/C19H12ClNO5/c20-16-7-3-12(9-15(16)19(24)25)17-8-6-14(26-17)10-21-13-4-1-11(2-5-13)18(22)23/h1-10H,(H,22,23)(H,24,25)/b21-10+
InChIKeyOIHISQMUVMIOSX-UFFVCSGVSA-N
XLogP4.75
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.76
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4-carboxyphenyl)iminomethyl]furan-2-yl]-2-chlorobenzoic acid?
The IUPAC name of 5-[5-[(4-carboxyphenyl)iminomethyl]furan-2-yl]-2-chlorobenzoic acid (CID 1276352) is 5-[5-[(4-carboxyphenyl)iminomethyl]furan-2-yl]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[5-[(4-carboxyphenyl)iminomethyl]furan-2-yl]-2-chlorobenzoic acid?
The canonical SMILES for 5-[5-[(4-carboxyphenyl)iminomethyl]furan-2-yl]-2-chlorobenzoic acid is O=C(O)c1ccc(/N=C/c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)cc1.
What is the InChIKey of 5-[5-[(4-carboxyphenyl)iminomethyl]furan-2-yl]-2-chlorobenzoic acid?
The InChIKey is OIHISQMUVMIOSX-UFFVCSGVSA-N. The full InChI is InChI=1S/C19H12ClNO5/c20-16-7-3-12(9-15(16)19(24)25)17-8-6-14(26-17)10-21-13-4-1-11(2-5-13)18(22)23/h1-10H,(H,22,23)(H,24,25)/b21-10+.
What are the key properties of 5-[5-[(4-carboxyphenyl)iminomethyl]furan-2-yl]-2-chlorobenzoic acid?
5-[5-[(4-carboxyphenyl)iminomethyl]furan-2-yl]-2-chlorobenzoic acid has a molecular weight of 369.76 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4-carboxyphenyl)iminomethyl]furan-2-yl]-2-chlorobenzoic acid is sourced from PubChem (CID 1276352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).