(3R,5R)-3,5-dimethylheptan-4-ol;N-[(Z)-pent-3-en-2-yl]methanimine;1-[2,3,5-trimethyl-4-[4-(4-methylphenyl)phenyl]anilino]ethenol

C39H56N2O2 — CID 144579515

IUPAC(3R,5R)-3,5-dimethylheptan-4-ol;N-[(Z)-pent-3-en-2-yl]methanimine;1-[2,3,5-trimethyl-4-[4-(4-methylphenyl)phenyl]anilino]ethenol
SMILESC=C(O)Nc1cc(C)c(-c2ccc(-c3ccc(C)cc3)cc2)c(C)c1C.C=NC(C)/C=C\C.CC[C@@H](C)C(O)[C@H](C)CC
InChIInChI=1S/C24H25NO.C9H20O.C6H11N/c1-15-6-8-20(9-7-15)21-10-12-22(13-11-21)24-16(2)14-23(25-19(5)26)17(3)18(24)4;1-5-7(3)9(10)8(4)6-2;1-4-5-6(2)7-3/h6-14,25-26H,5H2,1-4H3;7-10H,5-6H2,1-4H3;4-6H,3H2,1-2H3/b;;5-4-/t;7-,8-;/m.1./s1
InChIKeyXGDBOCVWPFPPRK-AXJBKZPFSA-N
MW584.89 g/mol
LogP10.79
Rot. Bonds10

About (3R,5R)-3,5-dimethylheptan-4-ol;N-[(Z)-pent-3-en-2-yl]methanimine;1-[2,3,5-trimethyl-4-[4-(4-methylphenyl)phenyl]anilino]ethenol

(3R,5R)-3,5-dimethylheptan-4-ol;N-[(Z)-pent-3-en-2-yl]methanimine;1-[2,3,5-trimethyl-4-[4-(4-methylphenyl)phenyl]anilino]ethenol (PubChem CID 144579515) has the molecular formula C39H56N2O2 and a molecular weight of 584.89 g/mol. Its IUPAC name is (3R,5R)-3,5-dimethylheptan-4-ol;N-[(Z)-pent-3-en-2-yl]methanimine;1-[2,3,5-trimethyl-4-[4-(4-methylphenyl)phenyl]anilino]ethenol.

Molecular Properties

Compound Name(3R,5R)-3,5-dimethylheptan-4-ol;N-[(Z)-pent-3-en-2-yl]methanimine;1-[2,3,5-trimethyl-4-[4-(4-methylphenyl)phenyl]anilino]ethenol
PubChem CID144579515
Molecular FormulaC39H56N2O2
Molecular Weight584.89 g/mol
Exact Mass584.43
IUPAC Name(3R,5R)-3,5-dimethylheptan-4-ol;N-[(Z)-pent-3-en-2-yl]methanimine;1-[2,3,5-trimethyl-4-[4-(4-methylphenyl)phenyl]anilino]ethenol
SMILESC=C(O)Nc1cc(C)c(-c2ccc(-c3ccc(C)cc3)cc2)c(C)c1C.C=NC(C)/C=C\C.CC[C@@H](C)C(O)[C@H](C)CC
InChIInChI=1S/C24H25NO.C9H20O.C6H11N/c1-15-6-8-20(9-7-15)21-10-12-22(13-11-21)24-16(2)14-23(25-19(5)26)17(3)18(24)4;1-5-7(3)9(10)8(4)6-2;1-4-5-6(2)7-3/h6-14,25-26H,5H2,1-4H3;7-10H,5-6H2,1-4H3;4-6H,3H2,1-2H3/b;;5-4-/t;7-,8-;/m.1./s1
InChIKeyXGDBOCVWPFPPRK-AXJBKZPFSA-N
XLogP10.79
TPSA64.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.89
LogP ≤ 510.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3,5-dimethylheptan-4-ol;N-[(Z)-pent-3-en-2-yl]methanimine;1-[2,3,5-trimethyl-4-[4-(4-methylphenyl)phenyl]anilino]ethenol?
The IUPAC name of (3R,5R)-3,5-dimethylheptan-4-ol;N-[(Z)-pent-3-en-2-yl]methanimine;1-[2,3,5-trimethyl-4-[4-(4-methylphenyl)phenyl]anilino]ethenol (CID 144579515) is (3R,5R)-3,5-dimethylheptan-4-ol;N-[(Z)-pent-3-en-2-yl]methanimine;1-[2,3,5-trimethyl-4-[4-(4-methylphenyl)phenyl]anilino]ethenol.
What is the SMILES notation for (3R,5R)-3,5-dimethylheptan-4-ol;N-[(Z)-pent-3-en-2-yl]methanimine;1-[2,3,5-trimethyl-4-[4-(4-methylphenyl)phenyl]anilino]ethenol?
The canonical SMILES for (3R,5R)-3,5-dimethylheptan-4-ol;N-[(Z)-pent-3-en-2-yl]methanimine;1-[2,3,5-trimethyl-4-[4-(4-methylphenyl)phenyl]anilino]ethenol is C=C(O)Nc1cc(C)c(-c2ccc(-c3ccc(C)cc3)cc2)c(C)c1C.C=NC(C)/C=C\C.CC[C@@H](C)C(O)[C@H](C)CC.
What is the InChIKey of (3R,5R)-3,5-dimethylheptan-4-ol;N-[(Z)-pent-3-en-2-yl]methanimine;1-[2,3,5-trimethyl-4-[4-(4-methylphenyl)phenyl]anilino]ethenol?
The InChIKey is XGDBOCVWPFPPRK-AXJBKZPFSA-N. The full InChI is InChI=1S/C24H25NO.C9H20O.C6H11N/c1-15-6-8-20(9-7-15)21-10-12-22(13-11-21)24-16(2)14-23(25-19(5)26)17(3)18(24)4;1-5-7(3)9(10)8(4)6-2;1-4-5-6(2)7-3/h6-14,25-26H,5H2,1-4H3;7-10H,5-6H2,1-4H3;4-6H,3H2,1-2H3/b;;5-4-/t;7-,8-;/m.1./s1.
What are the key properties of (3R,5R)-3,5-dimethylheptan-4-ol;N-[(Z)-pent-3-en-2-yl]methanimine;1-[2,3,5-trimethyl-4-[4-(4-methylphenyl)phenyl]anilino]ethenol?
(3R,5R)-3,5-dimethylheptan-4-ol;N-[(Z)-pent-3-en-2-yl]methanimine;1-[2,3,5-trimethyl-4-[4-(4-methylphenyl)phenyl]anilino]ethenol has a molecular weight of 584.89 g/mol, XLogP of 10.79, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3,5-dimethylheptan-4-ol;N-[(Z)-pent-3-en-2-yl]methanimine;1-[2,3,5-trimethyl-4-[4-(4-methylphenyl)phenyl]anilino]ethenol is sourced from PubChem (CID 144579515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).