4-[(6-amino-9-oxo-1,2-dihydrocyclopenta[b]chromen-3-ylidene)methyl]benzoic acid

C20H15NO4 — CID 54209175

IUPAC4-[(6-amino-9-oxo-1,2-dihydrocyclopenta[b]chromen-3-ylidene)methyl]benzoic acid
SMILESNc1ccc2c(=O)c3c(oc2c1)C(=Cc1ccc(C(=O)O)cc1)CC3
InChIInChI=1S/C20H15NO4/c21-14-6-8-15-17(10-14)25-19-13(5-7-16(19)18(15)22)9-11-1-3-12(4-2-11)20(23)24/h1-4,6,8-10H,5,7,21H2,(H,23,24)
InChIKeyPUSQUQBKGAQEAS-UHFFFAOYSA-N
MW333.34 g/mol
LogP3.56
Rot. Bonds2

About 4-[(6-amino-9-oxo-1,2-dihydrocyclopenta[b]chromen-3-ylidene)methyl]benzoic acid

4-[(6-amino-9-oxo-1,2-dihydrocyclopenta[b]chromen-3-ylidene)methyl]benzoic acid (PubChem CID 54209175) has the molecular formula C20H15NO4 and a molecular weight of 333.34 g/mol. Its IUPAC name is 4-[(6-amino-9-oxo-1,2-dihydrocyclopenta[b]chromen-3-ylidene)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(6-amino-9-oxo-1,2-dihydrocyclopenta[b]chromen-3-ylidene)methyl]benzoic acid
PubChem CID54209175
Molecular FormulaC20H15NO4
Molecular Weight333.34 g/mol
Exact Mass333.10
IUPAC Name4-[(6-amino-9-oxo-1,2-dihydrocyclopenta[b]chromen-3-ylidene)methyl]benzoic acid
SMILESNc1ccc2c(=O)c3c(oc2c1)C(=Cc1ccc(C(=O)O)cc1)CC3
InChIInChI=1S/C20H15NO4/c21-14-6-8-15-17(10-14)25-19-13(5-7-16(19)18(15)22)9-11-1-3-12(4-2-11)20(23)24/h1-4,6,8-10H,5,7,21H2,(H,23,24)
InChIKeyPUSQUQBKGAQEAS-UHFFFAOYSA-N
XLogP3.56
TPSA93.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-amino-9-oxo-1,2-dihydrocyclopenta[b]chromen-3-ylidene)methyl]benzoic acid?
The IUPAC name of 4-[(6-amino-9-oxo-1,2-dihydrocyclopenta[b]chromen-3-ylidene)methyl]benzoic acid (CID 54209175) is 4-[(6-amino-9-oxo-1,2-dihydrocyclopenta[b]chromen-3-ylidene)methyl]benzoic acid.
What is the SMILES notation for 4-[(6-amino-9-oxo-1,2-dihydrocyclopenta[b]chromen-3-ylidene)methyl]benzoic acid?
The canonical SMILES for 4-[(6-amino-9-oxo-1,2-dihydrocyclopenta[b]chromen-3-ylidene)methyl]benzoic acid is Nc1ccc2c(=O)c3c(oc2c1)C(=Cc1ccc(C(=O)O)cc1)CC3.
What is the InChIKey of 4-[(6-amino-9-oxo-1,2-dihydrocyclopenta[b]chromen-3-ylidene)methyl]benzoic acid?
The InChIKey is PUSQUQBKGAQEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO4/c21-14-6-8-15-17(10-14)25-19-13(5-7-16(19)18(15)22)9-11-1-3-12(4-2-11)20(23)24/h1-4,6,8-10H,5,7,21H2,(H,23,24).
What are the key properties of 4-[(6-amino-9-oxo-1,2-dihydrocyclopenta[b]chromen-3-ylidene)methyl]benzoic acid?
4-[(6-amino-9-oxo-1,2-dihydrocyclopenta[b]chromen-3-ylidene)methyl]benzoic acid has a molecular weight of 333.34 g/mol, XLogP of 3.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-amino-9-oxo-1,2-dihydrocyclopenta[b]chromen-3-ylidene)methyl]benzoic acid is sourced from PubChem (CID 54209175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).