[4-[[4-[(E)-[4-(diethylamino)phenyl]-(2-methyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate

C39H44N2O2 — CID 121335478

IUPAC[4-[[4-[(E)-[4-(diethylamino)phenyl]-(2-methyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCC(Nc2ccc(/C(c3ccc(N(CC)CC)cc3)=c3\ccc(=C)cc3C)c3ccccc23)CC1
InChIInChI=1S/C39H44N2O2/c1-7-41(8-2)31-18-14-29(15-19-31)38(33-22-13-27(5)25-28(33)6)36-23-24-37(35-12-10-9-11-34(35)36)40-30-16-20-32(21-17-30)43-39(42)26(3)4/h9-15,18-19,22-25,30,32,40H,3,5,7-8,16-17,20-21H2,1-2,4,6H3/b38-33+
InChIKeySJJXGNMLLRAMMP-NNIBMBRCSA-N
MW572.79 g/mol
LogP7.49
Rot. Bonds9

About [4-[[4-[(E)-[4-(diethylamino)phenyl]-(2-methyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate

[4-[[4-[(E)-[4-(diethylamino)phenyl]-(2-methyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate (PubChem CID 121335478) has the molecular formula C39H44N2O2 and a molecular weight of 572.79 g/mol. Its IUPAC name is [4-[[4-[(E)-[4-(diethylamino)phenyl]-(2-methyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[[4-[(E)-[4-(diethylamino)phenyl]-(2-methyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate
PubChem CID121335478
Molecular FormulaC39H44N2O2
Molecular Weight572.79 g/mol
Exact Mass572.34
IUPAC Name[4-[[4-[(E)-[4-(diethylamino)phenyl]-(2-methyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCC(Nc2ccc(/C(c3ccc(N(CC)CC)cc3)=c3\ccc(=C)cc3C)c3ccccc23)CC1
InChIInChI=1S/C39H44N2O2/c1-7-41(8-2)31-18-14-29(15-19-31)38(33-22-13-27(5)25-28(33)6)36-23-24-37(35-12-10-9-11-34(35)36)40-30-16-20-32(21-17-30)43-39(42)26(3)4/h9-15,18-19,22-25,30,32,40H,3,5,7-8,16-17,20-21H2,1-2,4,6H3/b38-33+
InChIKeySJJXGNMLLRAMMP-NNIBMBRCSA-N
XLogP7.49
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.79
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-[(E)-[4-(diethylamino)phenyl]-(2-methyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[[4-[(E)-[4-(diethylamino)phenyl]-(2-methyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate (CID 121335478) is [4-[[4-[(E)-[4-(diethylamino)phenyl]-(2-methyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[[4-[(E)-[4-(diethylamino)phenyl]-(2-methyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[[4-[(E)-[4-(diethylamino)phenyl]-(2-methyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CCC(Nc2ccc(/C(c3ccc(N(CC)CC)cc3)=c3\ccc(=C)cc3C)c3ccccc23)CC1.
What is the InChIKey of [4-[[4-[(E)-[4-(diethylamino)phenyl]-(2-methyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate?
The InChIKey is SJJXGNMLLRAMMP-NNIBMBRCSA-N. The full InChI is InChI=1S/C39H44N2O2/c1-7-41(8-2)31-18-14-29(15-19-31)38(33-22-13-27(5)25-28(33)6)36-23-24-37(35-12-10-9-11-34(35)36)40-30-16-20-32(21-17-30)43-39(42)26(3)4/h9-15,18-19,22-25,30,32,40H,3,5,7-8,16-17,20-21H2,1-2,4,6H3/b38-33+.
What are the key properties of [4-[[4-[(E)-[4-(diethylamino)phenyl]-(2-methyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate?
[4-[[4-[(E)-[4-(diethylamino)phenyl]-(2-methyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate has a molecular weight of 572.79 g/mol, XLogP of 7.49, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[(E)-[4-(diethylamino)phenyl]-(2-methyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate is sourced from PubChem (CID 121335478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).