4-[bis[4-(dimethylamino)phenyl]methylidene]-1-oxonaphthalene-2-carboxylic acid

C28H26N2O3 — CID 102445110

IUPAC4-[bis[4-(dimethylamino)phenyl]methylidene]-1-oxonaphthalene-2-carboxylic acid
SMILESCN(C)c1ccc(C(=C2C=C(C(=O)O)C(=O)c3ccccc32)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C28H26N2O3/c1-29(2)20-13-9-18(10-14-20)26(19-11-15-21(16-12-19)30(3)4)24-17-25(28(32)33)27(31)23-8-6-5-7-22(23)24/h5-17H,1-4H3,(H,32,33)
InChIKeyMBUJXLJNJJEDJO-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.99
Rot. Bonds5

About 4-[bis[4-(dimethylamino)phenyl]methylidene]-1-oxonaphthalene-2-carboxylic acid

4-[bis[4-(dimethylamino)phenyl]methylidene]-1-oxonaphthalene-2-carboxylic acid (PubChem CID 102445110) has the molecular formula C28H26N2O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is 4-[bis[4-(dimethylamino)phenyl]methylidene]-1-oxonaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-[bis[4-(dimethylamino)phenyl]methylidene]-1-oxonaphthalene-2-carboxylic acid
PubChem CID102445110
Molecular FormulaC28H26N2O3
Molecular Weight438.53 g/mol
Exact Mass438.19
IUPAC Name4-[bis[4-(dimethylamino)phenyl]methylidene]-1-oxonaphthalene-2-carboxylic acid
SMILESCN(C)c1ccc(C(=C2C=C(C(=O)O)C(=O)c3ccccc32)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C28H26N2O3/c1-29(2)20-13-9-18(10-14-20)26(19-11-15-21(16-12-19)30(3)4)24-17-25(28(32)33)27(31)23-8-6-5-7-22(23)24/h5-17H,1-4H3,(H,32,33)
InChIKeyMBUJXLJNJJEDJO-UHFFFAOYSA-N
XLogP4.99
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.99
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'}, {'alert_name': 'stilbene', '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
3-[bis[4-(dimethylamino)phenyl]methylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid
CID 71434430
CID 137239113
CID 137239113
[4-(dimethylamino)phenyl]-phenylmethanone
CID 10737
4-(dimethylamino)benzoic acid;hydrochloride
CID 67236590
CID 69397190
CID 69397190
CID 102282703
CID 102282703
4-[[4-(dimethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-dimethylaniline;hydrochloride
CID 170839353
[4-[4-(dimethylamino)anilino]phenyl]-phenylmethanone
CID 11738595
3-[bis[4-(diethylamino)phenyl]methylidene]-5-methyl-6-oxocyclohexa-1,4-diene-1-carboxylic acid
CID 21131176
4-(dimethylamino)-N-hydroxy-N-phenylbenzamide
CID 71402496
N,N-dimethyl-4-[(Z)-3-phenylbut-2-en-2-yl]aniline
CID 21335817

Frequently Asked Questions

What is the IUPAC name of 4-[bis[4-(dimethylamino)phenyl]methylidene]-1-oxonaphthalene-2-carboxylic acid?
The IUPAC name of 4-[bis[4-(dimethylamino)phenyl]methylidene]-1-oxonaphthalene-2-carboxylic acid (CID 102445110) is 4-[bis[4-(dimethylamino)phenyl]methylidene]-1-oxonaphthalene-2-carboxylic acid.
What is the SMILES notation for 4-[bis[4-(dimethylamino)phenyl]methylidene]-1-oxonaphthalene-2-carboxylic acid?
The canonical SMILES for 4-[bis[4-(dimethylamino)phenyl]methylidene]-1-oxonaphthalene-2-carboxylic acid is CN(C)c1ccc(C(=C2C=C(C(=O)O)C(=O)c3ccccc32)c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of 4-[bis[4-(dimethylamino)phenyl]methylidene]-1-oxonaphthalene-2-carboxylic acid?
The InChIKey is MBUJXLJNJJEDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O3/c1-29(2)20-13-9-18(10-14-20)26(19-11-15-21(16-12-19)30(3)4)24-17-25(28(32)33)27(31)23-8-6-5-7-22(23)24/h5-17H,1-4H3,(H,32,33).
What are the key properties of 4-[bis[4-(dimethylamino)phenyl]methylidene]-1-oxonaphthalene-2-carboxylic acid?
4-[bis[4-(dimethylamino)phenyl]methylidene]-1-oxonaphthalene-2-carboxylic acid has a molecular weight of 438.53 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis[4-(dimethylamino)phenyl]methylidene]-1-oxonaphthalene-2-carboxylic acid is sourced from PubChem (CID 102445110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).