[9,9-diethyl-7-(4-methyl-N-(4-methylphenyl)anilino)-1-prop-2-enoyloxyfluoren-3-yl] prop-2-enoate

C37H35NO4 — CID 58876571

IUPAC[9,9-diethyl-7-(4-methyl-N-(4-methylphenyl)anilino)-1-prop-2-enoyloxyfluoren-3-yl] prop-2-enoate
SMILESC=CC(=O)Oc1cc(OC(=O)C=C)c2c(c1)-c1ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc1C2(CC)CC
InChIInChI=1S/C37H35NO4/c1-7-34(39)41-29-22-31-30-20-19-28(38(26-15-11-24(5)12-16-26)27-17-13-25(6)14-18-27)21-32(30)37(9-3,10-4)36(31)33(23-29)42-35(40)8-2/h7-8,11-23H,1-2,9-10H2,3-6H3
InChIKeyXKEPGNUGJYBOAB-UHFFFAOYSA-N
MW557.69 g/mol
LogP9.04
Rot. Bonds9

About [9,9-diethyl-7-(4-methyl-N-(4-methylphenyl)anilino)-1-prop-2-enoyloxyfluoren-3-yl] prop-2-enoate

[9,9-diethyl-7-(4-methyl-N-(4-methylphenyl)anilino)-1-prop-2-enoyloxyfluoren-3-yl] prop-2-enoate (PubChem CID 58876571) has the molecular formula C37H35NO4 and a molecular weight of 557.69 g/mol. Its IUPAC name is [9,9-diethyl-7-(4-methyl-N-(4-methylphenyl)anilino)-1-prop-2-enoyloxyfluoren-3-yl] prop-2-enoate.

Molecular Properties

Compound Name[9,9-diethyl-7-(4-methyl-N-(4-methylphenyl)anilino)-1-prop-2-enoyloxyfluoren-3-yl] prop-2-enoate
PubChem CID58876571
Molecular FormulaC37H35NO4
Molecular Weight557.69 g/mol
Exact Mass557.26
IUPAC Name[9,9-diethyl-7-(4-methyl-N-(4-methylphenyl)anilino)-1-prop-2-enoyloxyfluoren-3-yl] prop-2-enoate
SMILESC=CC(=O)Oc1cc(OC(=O)C=C)c2c(c1)-c1ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc1C2(CC)CC
InChIInChI=1S/C37H35NO4/c1-7-34(39)41-29-22-31-30-20-19-28(38(26-15-11-24(5)12-16-26)27-17-13-25(6)14-18-27)21-32(30)37(9-3,10-4)36(31)33(23-29)42-35(40)8-2/h7-8,11-23H,1-2,9-10H2,3-6H3
InChIKeyXKEPGNUGJYBOAB-UHFFFAOYSA-N
XLogP9.04
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.69
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [9,9-diethyl-7-(4-methyl-N-(4-methylphenyl)anilino)-1-prop-2-enoyloxyfluoren-3-yl] prop-2-enoate?
The IUPAC name of [9,9-diethyl-7-(4-methyl-N-(4-methylphenyl)anilino)-1-prop-2-enoyloxyfluoren-3-yl] prop-2-enoate (CID 58876571) is [9,9-diethyl-7-(4-methyl-N-(4-methylphenyl)anilino)-1-prop-2-enoyloxyfluoren-3-yl] prop-2-enoate.
What is the SMILES notation for [9,9-diethyl-7-(4-methyl-N-(4-methylphenyl)anilino)-1-prop-2-enoyloxyfluoren-3-yl] prop-2-enoate?
The canonical SMILES for [9,9-diethyl-7-(4-methyl-N-(4-methylphenyl)anilino)-1-prop-2-enoyloxyfluoren-3-yl] prop-2-enoate is C=CC(=O)Oc1cc(OC(=O)C=C)c2c(c1)-c1ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc1C2(CC)CC.
What is the InChIKey of [9,9-diethyl-7-(4-methyl-N-(4-methylphenyl)anilino)-1-prop-2-enoyloxyfluoren-3-yl] prop-2-enoate?
The InChIKey is XKEPGNUGJYBOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35NO4/c1-7-34(39)41-29-22-31-30-20-19-28(38(26-15-11-24(5)12-16-26)27-17-13-25(6)14-18-27)21-32(30)37(9-3,10-4)36(31)33(23-29)42-35(40)8-2/h7-8,11-23H,1-2,9-10H2,3-6H3.
What are the key properties of [9,9-diethyl-7-(4-methyl-N-(4-methylphenyl)anilino)-1-prop-2-enoyloxyfluoren-3-yl] prop-2-enoate?
[9,9-diethyl-7-(4-methyl-N-(4-methylphenyl)anilino)-1-prop-2-enoyloxyfluoren-3-yl] prop-2-enoate has a molecular weight of 557.69 g/mol, XLogP of 9.04, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9,9-diethyl-7-(4-methyl-N-(4-methylphenyl)anilino)-1-prop-2-enoyloxyfluoren-3-yl] prop-2-enoate is sourced from PubChem (CID 58876571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).