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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Related Compounds

(3E)-6-amino-3-[(3-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]chromen-9-one
CID 70430967
(3E)-3-benzylidene-6-hydroxy-1,2-dihydrocyclopenta[b]chromen-9-one
CID 13375265
(3E)-3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromene-7-carboxylic acid
CID 13375226
3-benzylidene-6-chloro-1,2-dihydrocyclopenta[b]chromen-9-one
CID 54496726
2-[[(3E)-3-benzylidene-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid
CID 13375271
(Z)-4-[[(3E)-3-benzylidene-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-4-oxobut-2-enoic acid
CID 70430753
2-[[3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid
CID 54278752
(Z)-4-[[(3E)-3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-4-oxobut-2-enoic acid
CID 70430370
2-[[(3E)-3-[(4-methoxyphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-2-oxoacetic acid
CID 70431210
2-[[3-[(3-chlorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-2-oxoacetic acid
CID 54407358
2-[[(3E)-3-[(3-methylphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid
CID 70430390
7-amino-3-[(2-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]chromen-9-one
CID 54127512

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).