[5-(4-methyl-N-[2-methyl-4-[3-methyl-4-(4-methyl-N-[5-(2-methylprop-2-enoyloxy)naphthalen-1-yl]anilino)phenyl]phenyl]anilino)naphthalen-1-yl] 2-methylprop-2-enoate

C56H48N2O4 — CID 58520143

IUPAC[5-(4-methyl-N-[2-methyl-4-[3-methyl-4-(4-methyl-N-[5-(2-methylprop-2-enoyloxy)naphthalen-1-yl]anilino)phenyl]phenyl]anilino)naphthalen-1-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1cccc2c(N(c3ccc(C)cc3)c3ccc(-c4ccc(N(c5ccc(C)cc5)c5cccc6c(OC(=O)C(=C)C)cccc56)c(C)c4)cc3C)cccc12
InChIInChI=1S/C56H48N2O4/c1-35(2)55(59)61-53-19-11-13-45-47(53)15-9-17-51(45)57(43-27-21-37(5)22-28-43)49-31-25-41(33-39(49)7)42-26-32-50(40(8)34-42)58(44-29-23-38(6)24-30-44)52-18-10-16-48-46(52)14-12-20-54(48)62-56(60)36(3)4/h9-34H,1,3H2,2,4-8H3
InChIKeyJWFAOCQRVKDIGP-UHFFFAOYSA-N
MW813.01 g/mol
LogP14.80
Rot. Bonds11

About [5-(4-methyl-N-[2-methyl-4-[3-methyl-4-(4-methyl-N-[5-(2-methylprop-2-enoyloxy)naphthalen-1-yl]anilino)phenyl]phenyl]anilino)naphthalen-1-yl] 2-methylprop-2-enoate

[5-(4-methyl-N-[2-methyl-4-[3-methyl-4-(4-methyl-N-[5-(2-methylprop-2-enoyloxy)naphthalen-1-yl]anilino)phenyl]phenyl]anilino)naphthalen-1-yl] 2-methylprop-2-enoate (PubChem CID 58520143) has the molecular formula C56H48N2O4 and a molecular weight of 813.01 g/mol. Its IUPAC name is [5-(4-methyl-N-[2-methyl-4-[3-methyl-4-(4-methyl-N-[5-(2-methylprop-2-enoyloxy)naphthalen-1-yl]anilino)phenyl]phenyl]anilino)naphthalen-1-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[5-(4-methyl-N-[2-methyl-4-[3-methyl-4-(4-methyl-N-[5-(2-methylprop-2-enoyloxy)naphthalen-1-yl]anilino)phenyl]phenyl]anilino)naphthalen-1-yl] 2-methylprop-2-enoate
PubChem CID58520143
Molecular FormulaC56H48N2O4
Molecular Weight813.01 g/mol
Exact Mass812.36
IUPAC Name[5-(4-methyl-N-[2-methyl-4-[3-methyl-4-(4-methyl-N-[5-(2-methylprop-2-enoyloxy)naphthalen-1-yl]anilino)phenyl]phenyl]anilino)naphthalen-1-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1cccc2c(N(c3ccc(C)cc3)c3ccc(-c4ccc(N(c5ccc(C)cc5)c5cccc6c(OC(=O)C(=C)C)cccc56)c(C)c4)cc3C)cccc12
InChIInChI=1S/C56H48N2O4/c1-35(2)55(59)61-53-19-11-13-45-47(53)15-9-17-51(45)57(43-27-21-37(5)22-28-43)49-31-25-41(33-39(49)7)42-26-32-50(40(8)34-42)58(44-29-23-38(6)24-30-44)52-18-10-16-48-46(52)14-12-20-54(48)62-56(60)36(3)4/h9-34H,1,3H2,2,4-8H3
InChIKeyJWFAOCQRVKDIGP-UHFFFAOYSA-N
XLogP14.80
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.01
LogP ≤ 514.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(4-methyl-N-[2-methyl-4-[3-methyl-4-(4-methyl-N-[5-(2-methylprop-2-enoyloxy)naphthalen-1-yl]anilino)phenyl]phenyl]anilino)naphthalen-1-yl] 2-methylprop-2-enoate?
The IUPAC name of [5-(4-methyl-N-[2-methyl-4-[3-methyl-4-(4-methyl-N-[5-(2-methylprop-2-enoyloxy)naphthalen-1-yl]anilino)phenyl]phenyl]anilino)naphthalen-1-yl] 2-methylprop-2-enoate (CID 58520143) is [5-(4-methyl-N-[2-methyl-4-[3-methyl-4-(4-methyl-N-[5-(2-methylprop-2-enoyloxy)naphthalen-1-yl]anilino)phenyl]phenyl]anilino)naphthalen-1-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [5-(4-methyl-N-[2-methyl-4-[3-methyl-4-(4-methyl-N-[5-(2-methylprop-2-enoyloxy)naphthalen-1-yl]anilino)phenyl]phenyl]anilino)naphthalen-1-yl] 2-methylprop-2-enoate?
The canonical SMILES for [5-(4-methyl-N-[2-methyl-4-[3-methyl-4-(4-methyl-N-[5-(2-methylprop-2-enoyloxy)naphthalen-1-yl]anilino)phenyl]phenyl]anilino)naphthalen-1-yl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1cccc2c(N(c3ccc(C)cc3)c3ccc(-c4ccc(N(c5ccc(C)cc5)c5cccc6c(OC(=O)C(=C)C)cccc56)c(C)c4)cc3C)cccc12.
What is the InChIKey of [5-(4-methyl-N-[2-methyl-4-[3-methyl-4-(4-methyl-N-[5-(2-methylprop-2-enoyloxy)naphthalen-1-yl]anilino)phenyl]phenyl]anilino)naphthalen-1-yl] 2-methylprop-2-enoate?
The InChIKey is JWFAOCQRVKDIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H48N2O4/c1-35(2)55(59)61-53-19-11-13-45-47(53)15-9-17-51(45)57(43-27-21-37(5)22-28-43)49-31-25-41(33-39(49)7)42-26-32-50(40(8)34-42)58(44-29-23-38(6)24-30-44)52-18-10-16-48-46(52)14-12-20-54(48)62-56(60)36(3)4/h9-34H,1,3H2,2,4-8H3.
What are the key properties of [5-(4-methyl-N-[2-methyl-4-[3-methyl-4-(4-methyl-N-[5-(2-methylprop-2-enoyloxy)naphthalen-1-yl]anilino)phenyl]phenyl]anilino)naphthalen-1-yl] 2-methylprop-2-enoate?
[5-(4-methyl-N-[2-methyl-4-[3-methyl-4-(4-methyl-N-[5-(2-methylprop-2-enoyloxy)naphthalen-1-yl]anilino)phenyl]phenyl]anilino)naphthalen-1-yl] 2-methylprop-2-enoate has a molecular weight of 813.01 g/mol, XLogP of 14.80, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methyl-N-[2-methyl-4-[3-methyl-4-(4-methyl-N-[5-(2-methylprop-2-enoyloxy)naphthalen-1-yl]anilino)phenyl]phenyl]anilino)naphthalen-1-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 58520143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).