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

C21H11ClO5 — CID 985055

IUPAC2-chloro-4-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(C=C3C(=O)c4ccccc4C3=O)o2)cc1Cl
InChIInChI=1S/C21H11ClO5/c22-17-9-11(5-7-15(17)21(25)26)18-8-6-12(27-18)10-16-19(23)13-3-1-2-4-14(13)20(16)24/h1-10H,(H,25,26)
InChIKeyMXIMHBBTDFJEHV-UHFFFAOYSA-N
MW378.77 g/mol
LogP4.76
Rot. Bonds3

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

2-chloro-4-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoic acid (PubChem CID 985055) has the molecular formula C21H11ClO5 and a molecular weight of 378.77 g/mol. Its IUPAC name is 2-chloro-4-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoic acid
PubChem CID985055
Molecular FormulaC21H11ClO5
Molecular Weight378.77 g/mol
Exact Mass378.03
IUPAC Name2-chloro-4-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(C=C3C(=O)c4ccccc4C3=O)o2)cc1Cl
InChIInChI=1S/C21H11ClO5/c22-17-9-11(5-7-15(17)21(25)26)18-8-6-12(27-18)10-16-19(23)13-3-1-2-4-14(13)20(16)24/h1-10H,(H,25,26)
InChIKeyMXIMHBBTDFJEHV-UHFFFAOYSA-N
XLogP4.76
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.77
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

methyl 2-chloro-5-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoate
CID 126398267
2-[[5-(3-acetyl-4-hydroxyphenyl)furan-2-yl]methylidene]indene-1,3-dione
CID 91010798
4-[5-[(Z)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]-2-chlorobenzoic acid
CID 126204116
2-chloro-4-[5-[(E)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 2272684
2-chloro-5-[5-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 50873501
2-chloro-4-[5-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 135779775
2-chloro-4-[5-[(E)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126251722
2-chloro-4-[5-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 3264805
methyl 3-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoate
CID 126396802
2-chloro-4-[5-[(E)-[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 171983122
2-chloro-4-[5-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 126048390
2-chloro-4-[5-[[1-[(2-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 1005332

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoic acid?
The IUPAC name of 2-chloro-4-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoic acid (CID 985055) is 2-chloro-4-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-chloro-4-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoic acid is O=C(O)c1ccc(-c2ccc(C=C3C(=O)c4ccccc4C3=O)o2)cc1Cl.
What is the InChIKey of 2-chloro-4-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoic acid?
The InChIKey is MXIMHBBTDFJEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11ClO5/c22-17-9-11(5-7-15(17)21(25)26)18-8-6-12(27-18)10-16-19(23)13-3-1-2-4-14(13)20(16)24/h1-10H,(H,25,26).
What are the key properties of 2-chloro-4-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoic acid?
2-chloro-4-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoic acid has a molecular weight of 378.77 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 985055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).