5-[3-methanimidoyl-4-(4-methylanilino)anilino]-8,8-dimethyl-2-propan-2-yl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol

C30H34F3N3O2 — CID 143663980

IUPAC5-[3-methanimidoyl-4-(4-methylanilino)anilino]-8,8-dimethyl-2-propan-2-yl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol
SMILES[H]/N=C/c1cc(NC2c3ccc(C(C)C)c(O)c3C(C)(C)CC2(O)C(F)(F)F)ccc1Nc1ccc(C)cc1
InChIInChI=1S/C30H34F3N3O2/c1-17(2)22-11-12-23-25(26(22)37)28(4,5)16-29(38,30(31,32)33)27(23)36-21-10-13-24(19(14-21)15-34)35-20-8-6-18(3)7-9-20/h6-15,17,27,34-38H,16H2,1-5H3/b34-15+
InChIKeyJWTRCZXHUGLRCD-PUHLOBNQSA-N
MW525.62 g/mol
LogP7.69
Rot. Bonds6

About 5-[3-methanimidoyl-4-(4-methylanilino)anilino]-8,8-dimethyl-2-propan-2-yl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol

5-[3-methanimidoyl-4-(4-methylanilino)anilino]-8,8-dimethyl-2-propan-2-yl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol (PubChem CID 143663980) has the molecular formula C30H34F3N3O2 and a molecular weight of 525.62 g/mol. Its IUPAC name is 5-[3-methanimidoyl-4-(4-methylanilino)anilino]-8,8-dimethyl-2-propan-2-yl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol.

Molecular Properties

Compound Name5-[3-methanimidoyl-4-(4-methylanilino)anilino]-8,8-dimethyl-2-propan-2-yl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol
PubChem CID143663980
Molecular FormulaC30H34F3N3O2
Molecular Weight525.62 g/mol
Exact Mass525.26
IUPAC Name5-[3-methanimidoyl-4-(4-methylanilino)anilino]-8,8-dimethyl-2-propan-2-yl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol
SMILES[H]/N=C/c1cc(NC2c3ccc(C(C)C)c(O)c3C(C)(C)CC2(O)C(F)(F)F)ccc1Nc1ccc(C)cc1
InChIInChI=1S/C30H34F3N3O2/c1-17(2)22-11-12-23-25(26(22)37)28(4,5)16-29(38,30(31,32)33)27(23)36-21-10-13-24(19(14-21)15-34)35-20-8-6-18(3)7-9-20/h6-15,17,27,34-38H,16H2,1-5H3/b34-15+
InChIKeyJWTRCZXHUGLRCD-PUHLOBNQSA-N
XLogP7.69
TPSA88.37 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.62
LogP ≤ 57.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-methanimidoyl-4-(4-methylanilino)anilino]-8,8-dimethyl-2-propan-2-yl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol?
The IUPAC name of 5-[3-methanimidoyl-4-(4-methylanilino)anilino]-8,8-dimethyl-2-propan-2-yl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol (CID 143663980) is 5-[3-methanimidoyl-4-(4-methylanilino)anilino]-8,8-dimethyl-2-propan-2-yl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol.
What is the SMILES notation for 5-[3-methanimidoyl-4-(4-methylanilino)anilino]-8,8-dimethyl-2-propan-2-yl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol?
The canonical SMILES for 5-[3-methanimidoyl-4-(4-methylanilino)anilino]-8,8-dimethyl-2-propan-2-yl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol is [H]/N=C/c1cc(NC2c3ccc(C(C)C)c(O)c3C(C)(C)CC2(O)C(F)(F)F)ccc1Nc1ccc(C)cc1.
What is the InChIKey of 5-[3-methanimidoyl-4-(4-methylanilino)anilino]-8,8-dimethyl-2-propan-2-yl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol?
The InChIKey is JWTRCZXHUGLRCD-PUHLOBNQSA-N. The full InChI is InChI=1S/C30H34F3N3O2/c1-17(2)22-11-12-23-25(26(22)37)28(4,5)16-29(38,30(31,32)33)27(23)36-21-10-13-24(19(14-21)15-34)35-20-8-6-18(3)7-9-20/h6-15,17,27,34-38H,16H2,1-5H3/b34-15+.
What are the key properties of 5-[3-methanimidoyl-4-(4-methylanilino)anilino]-8,8-dimethyl-2-propan-2-yl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol?
5-[3-methanimidoyl-4-(4-methylanilino)anilino]-8,8-dimethyl-2-propan-2-yl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol has a molecular weight of 525.62 g/mol, XLogP of 7.69, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-methanimidoyl-4-(4-methylanilino)anilino]-8,8-dimethyl-2-propan-2-yl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol is sourced from PubChem (CID 143663980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).