2-chloro-5-[5-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]furan-2-yl]benzoic acid

C16H10ClNO5 — CID 6537573

IUPAC2-chloro-5-[5-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]furan-2-yl]benzoic acid
SMILESCC1=NOC(=O)/C1=C\c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1
InChIInChI=1S/C16H10ClNO5/c1-8-11(16(21)23-18-8)7-10-3-5-14(22-10)9-2-4-13(17)12(6-9)15(19)20/h2-7H,1H3,(H,19,20)/b11-7-
InChIKeyLUKWDCGWWWXBMY-XFFZJAGNSA-N
MW331.71 g/mol
LogP3.61
Rot. Bonds3

About 2-chloro-5-[5-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]furan-2-yl]benzoic acid

2-chloro-5-[5-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]furan-2-yl]benzoic acid (PubChem CID 6537573) has the molecular formula C16H10ClNO5 and a molecular weight of 331.71 g/mol. Its IUPAC name is 2-chloro-5-[5-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[5-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]furan-2-yl]benzoic acid
PubChem CID6537573
Molecular FormulaC16H10ClNO5
Molecular Weight331.71 g/mol
Exact Mass331.02
IUPAC Name2-chloro-5-[5-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]furan-2-yl]benzoic acid
SMILESCC1=NOC(=O)/C1=C\c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1
InChIInChI=1S/C16H10ClNO5/c1-8-11(16(21)23-18-8)7-10-3-5-14(22-10)9-2-4-13(17)12(6-9)15(19)20/h2-7H,1H3,(H,19,20)/b11-7-
InChIKeyLUKWDCGWWWXBMY-XFFZJAGNSA-N
XLogP3.61
TPSA89.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.71
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[5-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]furan-2-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[5-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]furan-2-yl]benzoic acid (CID 6537573) is 2-chloro-5-[5-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[5-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[5-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]furan-2-yl]benzoic acid is CC1=NOC(=O)/C1=C\c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1.
What is the InChIKey of 2-chloro-5-[5-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]furan-2-yl]benzoic acid?
The InChIKey is LUKWDCGWWWXBMY-XFFZJAGNSA-N. The full InChI is InChI=1S/C16H10ClNO5/c1-8-11(16(21)23-18-8)7-10-3-5-14(22-10)9-2-4-13(17)12(6-9)15(19)20/h2-7H,1H3,(H,19,20)/b11-7-.
What are the key properties of 2-chloro-5-[5-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]furan-2-yl]benzoic acid?
2-chloro-5-[5-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]furan-2-yl]benzoic acid has a molecular weight of 331.71 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[5-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 6537573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).