[3-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]-2-chloropropyl] 2-methylprop-2-enoate

C50H54ClN3O2 — CID 122434088

IUPAC[3-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]-2-chloropropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(Cl)CNc1ccc(C(c2ccc(N(C)c3c(C)cc(C)cc3C)cc2)c2ccc(N(C)c3c(C)cc(C)cc3C)cc2)c2ccccc12
InChIInChI=1S/C50H54ClN3O2/c1-31(2)50(55)56-30-40(51)29-52-46-24-23-45(43-13-11-12-14-44(43)46)47(38-15-19-41(20-16-38)53(9)48-34(5)25-32(3)26-35(48)6)39-17-21-42(22-18-39)54(10)49-36(7)27-33(4)28-37(49)8/h11-28,40,47,52H,1,29-30H2,2-10H3
InChIKeyIETMOHBWFWVYOX-UHFFFAOYSA-N
MW764.45 g/mol
LogP12.54
Rot. Bonds13

About [3-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]-2-chloropropyl] 2-methylprop-2-enoate

[3-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]-2-chloropropyl] 2-methylprop-2-enoate (PubChem CID 122434088) has the molecular formula C50H54ClN3O2 and a molecular weight of 764.45 g/mol. Its IUPAC name is [3-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]-2-chloropropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]-2-chloropropyl] 2-methylprop-2-enoate
PubChem CID122434088
Molecular FormulaC50H54ClN3O2
Molecular Weight764.45 g/mol
Exact Mass763.39
IUPAC Name[3-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]-2-chloropropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(Cl)CNc1ccc(C(c2ccc(N(C)c3c(C)cc(C)cc3C)cc2)c2ccc(N(C)c3c(C)cc(C)cc3C)cc2)c2ccccc12
InChIInChI=1S/C50H54ClN3O2/c1-31(2)50(55)56-30-40(51)29-52-46-24-23-45(43-13-11-12-14-44(43)46)47(38-15-19-41(20-16-38)53(9)48-34(5)25-32(3)26-35(48)6)39-17-21-42(22-18-39)54(10)49-36(7)27-33(4)28-37(49)8/h11-28,40,47,52H,1,29-30H2,2-10H3
InChIKeyIETMOHBWFWVYOX-UHFFFAOYSA-N
XLogP12.54
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.45
LogP ≤ 512.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 [3-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]-2-chloropropyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]-2-chloropropyl] 2-methylprop-2-enoate (CID 122434088) is [3-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]-2-chloropropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]-2-chloropropyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]-2-chloropropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(Cl)CNc1ccc(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 [3-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]-2-chloropropyl] 2-methylprop-2-enoate?
The InChIKey is IETMOHBWFWVYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H54ClN3O2/c1-31(2)50(55)56-30-40(51)29-52-46-24-23-45(43-13-11-12-14-44(43)46)47(38-15-19-41(20-16-38)53(9)48-34(5)25-32(3)26-35(48)6)39-17-21-42(22-18-39)54(10)49-36(7)27-33(4)28-37(49)8/h11-28,40,47,52H,1,29-30H2,2-10H3.
What are the key properties of [3-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]-2-chloropropyl] 2-methylprop-2-enoate?
[3-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]-2-chloropropyl] 2-methylprop-2-enoate has a molecular weight of 764.45 g/mol, XLogP of 12.54, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]-2-chloropropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 122434088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).