4-(4-chloroanilino)-1-(4-methylanilino)-10-methylideneanthracen-9-one

C28H21ClN2O — CID 142244892

IUPAC4-(4-chloroanilino)-1-(4-methylanilino)-10-methylideneanthracen-9-one
SMILESC=C1c2ccccc2C(=O)c2c(Nc3ccc(C)cc3)ccc(Nc3ccc(Cl)cc3)c21
InChIInChI=1S/C28H21ClN2O/c1-17-7-11-20(12-8-17)31-25-16-15-24(30-21-13-9-19(29)10-14-21)26-18(2)22-5-3-4-6-23(22)28(32)27(25)26/h3-16,30-31H,2H2,1H3
InChIKeyMKPHXJLBUWNNFJ-UHFFFAOYSA-N
MW436.94 g/mol
LogP7.74
Rot. Bonds4

About 4-(4-chloroanilino)-1-(4-methylanilino)-10-methylideneanthracen-9-one

4-(4-chloroanilino)-1-(4-methylanilino)-10-methylideneanthracen-9-one (PubChem CID 142244892) has the molecular formula C28H21ClN2O and a molecular weight of 436.94 g/mol. Its IUPAC name is 4-(4-chloroanilino)-1-(4-methylanilino)-10-methylideneanthracen-9-one.

Molecular Properties

Compound Name4-(4-chloroanilino)-1-(4-methylanilino)-10-methylideneanthracen-9-one
PubChem CID142244892
Molecular FormulaC28H21ClN2O
Molecular Weight436.94 g/mol
Exact Mass436.13
IUPAC Name4-(4-chloroanilino)-1-(4-methylanilino)-10-methylideneanthracen-9-one
SMILESC=C1c2ccccc2C(=O)c2c(Nc3ccc(C)cc3)ccc(Nc3ccc(Cl)cc3)c21
InChIInChI=1S/C28H21ClN2O/c1-17-7-11-20(12-8-17)31-25-16-15-24(30-21-13-9-19(29)10-14-21)26-18(2)22-5-3-4-6-23(22)28(32)27(25)26/h3-16,30-31H,2H2,1H3
InChIKeyMKPHXJLBUWNNFJ-UHFFFAOYSA-N
XLogP7.74
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.94
LogP ≤ 57.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylanilino)-4-[(4-methylcyclohexa-1,3-dien-1-yl)amino]anthracene-9,10-dione
CID 144649233
3-[[4-(4-methylanilino)-9,10-dioxoanthracen-1-yl]amino]propanoic acid
CID 16833215
1,4-bis(2,5-dichloroanilino)anthracene-9,10-dione
CID 21489849
4-hydroxy-1,5-bis(4-methylanilino)anthracene-9,10-dione
CID 22756941
4-anilino-10-methylideneanthracen-9-one
CID 56629150
2-(4-chloroanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione
CID 19209275
1-hydroxy-4,5,8-tris(4-methylanilino)anthracene-9,10-dione
CID 14597527
10-(4-methylanilino)-14-(4-methylphenyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione
CID 15279527
4-methyl-12-(4-methylanilino)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-14-one
CID 13288715
N-(4-anilino-9,10-dioxoanthracen-1-yl)acetamide
CID 5166275
N-[4-[[9,10-dioxo-4-[4-(propanoylamino)anilino]anthracen-1-yl]amino]phenyl]propanamide
CID 21486208
12-(4-chlorophenoxy)-10-(4-methylanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
CID 101061338

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloroanilino)-1-(4-methylanilino)-10-methylideneanthracen-9-one?
The IUPAC name of 4-(4-chloroanilino)-1-(4-methylanilino)-10-methylideneanthracen-9-one (CID 142244892) is 4-(4-chloroanilino)-1-(4-methylanilino)-10-methylideneanthracen-9-one.
What is the SMILES notation for 4-(4-chloroanilino)-1-(4-methylanilino)-10-methylideneanthracen-9-one?
The canonical SMILES for 4-(4-chloroanilino)-1-(4-methylanilino)-10-methylideneanthracen-9-one is C=C1c2ccccc2C(=O)c2c(Nc3ccc(C)cc3)ccc(Nc3ccc(Cl)cc3)c21.
What is the InChIKey of 4-(4-chloroanilino)-1-(4-methylanilino)-10-methylideneanthracen-9-one?
The InChIKey is MKPHXJLBUWNNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClN2O/c1-17-7-11-20(12-8-17)31-25-16-15-24(30-21-13-9-19(29)10-14-21)26-18(2)22-5-3-4-6-23(22)28(32)27(25)26/h3-16,30-31H,2H2,1H3.
What are the key properties of 4-(4-chloroanilino)-1-(4-methylanilino)-10-methylideneanthracen-9-one?
4-(4-chloroanilino)-1-(4-methylanilino)-10-methylideneanthracen-9-one has a molecular weight of 436.94 g/mol, XLogP of 7.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloroanilino)-1-(4-methylanilino)-10-methylideneanthracen-9-one is sourced from PubChem (CID 142244892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).