3-[bis[4-(dimethylamino)phenyl]methylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid

C24H24N2O3 — CID 71434430

IUPAC3-[bis[4-(dimethylamino)phenyl]methylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid
SMILESCN(C)c1ccc(C(=C2C=CC(=O)C(C(=O)O)=C2)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C24H24N2O3/c1-25(2)19-10-5-16(6-11-19)23(17-7-12-20(13-8-17)26(3)4)18-9-14-22(27)21(15-18)24(28)29/h5-15H,1-4H3,(H,28,29)
InChIKeyLUORLSVZCKSBSO-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.77
Rot. Bonds5

About 3-[bis[4-(dimethylamino)phenyl]methylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid

3-[bis[4-(dimethylamino)phenyl]methylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid (PubChem CID 71434430) has the molecular formula C24H24N2O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is 3-[bis[4-(dimethylamino)phenyl]methylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name3-[bis[4-(dimethylamino)phenyl]methylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid
PubChem CID71434430
Molecular FormulaC24H24N2O3
Molecular Weight388.47 g/mol
Exact Mass388.18
IUPAC Name3-[bis[4-(dimethylamino)phenyl]methylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid
SMILESCN(C)c1ccc(C(=C2C=CC(=O)C(C(=O)O)=C2)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C24H24N2O3/c1-25(2)19-10-5-16(6-11-19)23(17-7-12-20(13-8-17)26(3)4)18-9-14-22(27)21(15-18)24(28)29/h5-15H,1-4H3,(H,28,29)
InChIKeyLUORLSVZCKSBSO-UHFFFAOYSA-N
XLogP3.77
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

3-amino-5-[bis[4-(dimethylamino)phenyl]methylidene]-6-oxocyclohexa-1,3-diene-1-carboxylic acid
CID 102445105
4-[bis[4-(dimethylamino)phenyl]methylidene]-1-oxonaphthalene-2-carboxylic acid
CID 102445110
4-(dimethylamino)benzoic acid;hydrochloride
CID 67236590
CID 69397190
CID 69397190
3-[bis[4-(diethylamino)phenyl]methylidene]-5-methyl-6-oxocyclohexa-1,4-diene-1-carboxylic acid
CID 21131176
[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 3468
4-aminobenzoic acid;4-N,4-N-dimethylbenzene-1,4-diamine
CID 144734736
4-(dimethylamino)benzoic acid;ethanamine
CID 159433676
[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride
CID 11057
[4-[(5-carboxy-2-pyridinyl)-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 69131976
[4-(dimethylamino)phenyl]-phenylmethanone
CID 10737
[4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride
CID 11294

Frequently Asked Questions

What is the IUPAC name of 3-[bis[4-(dimethylamino)phenyl]methylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid?
The IUPAC name of 3-[bis[4-(dimethylamino)phenyl]methylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid (CID 71434430) is 3-[bis[4-(dimethylamino)phenyl]methylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid.
What is the SMILES notation for 3-[bis[4-(dimethylamino)phenyl]methylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid?
The canonical SMILES for 3-[bis[4-(dimethylamino)phenyl]methylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid is CN(C)c1ccc(C(=C2C=CC(=O)C(C(=O)O)=C2)c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of 3-[bis[4-(dimethylamino)phenyl]methylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid?
The InChIKey is LUORLSVZCKSBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3/c1-25(2)19-10-5-16(6-11-19)23(17-7-12-20(13-8-17)26(3)4)18-9-14-22(27)21(15-18)24(28)29/h5-15H,1-4H3,(H,28,29).
What are the key properties of 3-[bis[4-(dimethylamino)phenyl]methylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid?
3-[bis[4-(dimethylamino)phenyl]methylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid has a molecular weight of 388.47 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis[4-(dimethylamino)phenyl]methylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid is sourced from PubChem (CID 71434430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).