2-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]propyl 2-methylprop-2-enoate

C50H55N3O2 — CID 122434084

IUPAC2-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)Nc1ccc(C(c2ccc(N(C)c3c(C)cc(C)cc3C)cc2)c2ccc(N(C)c3c(C)cc(C)cc3C)cc2)c2ccccc12
InChIInChI=1S/C50H55N3O2/c1-31(2)50(54)55-30-38(9)51-46-25-24-45(43-14-12-13-15-44(43)46)47(39-16-20-41(21-17-39)52(10)48-34(5)26-32(3)27-35(48)6)40-18-22-42(23-19-40)53(11)49-36(7)28-33(4)29-37(49)8/h12-29,38,47,51H,1,30H2,2-11H3
InChIKeyFSONMXYHIDEKPN-UHFFFAOYSA-N
MW730.01 g/mol
LogP12.33
Rot. Bonds12

About 2-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]propyl 2-methylprop-2-enoate

2-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]propyl 2-methylprop-2-enoate (PubChem CID 122434084) has the molecular formula C50H55N3O2 and a molecular weight of 730.01 g/mol. Its IUPAC name is 2-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]propyl 2-methylprop-2-enoate
PubChem CID122434084
Molecular FormulaC50H55N3O2
Molecular Weight730.01 g/mol
Exact Mass729.43
IUPAC Name2-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)Nc1ccc(C(c2ccc(N(C)c3c(C)cc(C)cc3C)cc2)c2ccc(N(C)c3c(C)cc(C)cc3C)cc2)c2ccccc12
InChIInChI=1S/C50H55N3O2/c1-31(2)50(54)55-30-38(9)51-46-25-24-45(43-14-12-13-15-44(43)46)47(39-16-20-41(21-17-39)52(10)48-34(5)26-32(3)27-35(48)6)40-18-22-42(23-19-40)53(11)49-36(7)28-33(4)29-37(49)8/h12-29,38,47,51H,1,30H2,2-11H3
InChIKeyFSONMXYHIDEKPN-UHFFFAOYSA-N
XLogP12.33
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.01
LogP ≤ 512.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]propyl 2-methylprop-2-enoate?
The IUPAC name of 2-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]propyl 2-methylprop-2-enoate (CID 122434084) is 2-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]propyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC(C)Nc1ccc(C(c2ccc(N(C)c3c(C)cc(C)cc3C)cc2)c2ccc(N(C)c3c(C)cc(C)cc3C)cc2)c2ccccc12.
What is the InChIKey of 2-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]propyl 2-methylprop-2-enoate?
The InChIKey is FSONMXYHIDEKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H55N3O2/c1-31(2)50(54)55-30-38(9)51-46-25-24-45(43-14-12-13-15-44(43)46)47(39-16-20-41(21-17-39)52(10)48-34(5)26-32(3)27-35(48)6)40-18-22-42(23-19-40)53(11)49-36(7)28-33(4)29-37(49)8/h12-29,38,47,51H,1,30H2,2-11H3.
What are the key properties of 2-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]propyl 2-methylprop-2-enoate?
2-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]propyl 2-methylprop-2-enoate has a molecular weight of 730.01 g/mol, XLogP of 12.33, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 122434084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).