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

C36H38N2O2 — CID 118493244

IUPAC[4-[[4-[[4-(dimethylamino)phenyl]-(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(C)C)cc3)=c3ccc(=C)cc3)c3ccccc23)CC1
InChIInChI=1S/C36H38N2O2/c1-24(2)36(39)40-30-20-16-28(17-21-30)37-34-23-22-33(31-8-6-7-9-32(31)34)35(26-12-10-25(3)11-13-26)27-14-18-29(19-15-27)38(4)5/h6-15,18-19,22-23,28,30,37H,1,3,16-17,20-21H2,2,4-5H3
InChIKeyKHQQPVNAPUISIP-UHFFFAOYSA-N
MW530.71 g/mol
LogP6.41
Rot. Bonds7

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

[4-[[4-[[4-(dimethylamino)phenyl]-(4-methylidenecyclohexa-2,5-dien-1-ylidene)methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate (PubChem CID 118493244) has the molecular formula C36H38N2O2 and a molecular weight of 530.71 g/mol. Its IUPAC name is [4-[[4-[[4-(dimethylamino)phenyl]-(4-methylidenecyclohexa-2,5-dien-1-ylidene)methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[[4-[[4-(dimethylamino)phenyl]-(4-methylidenecyclohexa-2,5-dien-1-ylidene)methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate
PubChem CID118493244
Molecular FormulaC36H38N2O2
Molecular Weight530.71 g/mol
Exact Mass530.29
IUPAC Name[4-[[4-[[4-(dimethylamino)phenyl]-(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(C)C)cc3)=c3ccc(=C)cc3)c3ccccc23)CC1
InChIInChI=1S/C36H38N2O2/c1-24(2)36(39)40-30-20-16-28(17-21-30)37-34-23-22-33(31-8-6-7-9-32(31)34)35(26-12-10-25(3)11-13-26)27-14-18-29(19-15-27)38(4)5/h6-15,18-19,22-23,28,30,37H,1,3,16-17,20-21H2,2,4-5H3
InChIKeyKHQQPVNAPUISIP-UHFFFAOYSA-N
XLogP6.41
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.71
LogP ≤ 56.41
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-[[4-(dimethylamino)phenyl]-(4-methylidenecyclohexa-2,5-dien-1-ylidene)methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[[4-[[4-(dimethylamino)phenyl]-(4-methylidenecyclohexa-2,5-dien-1-ylidene)methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate (CID 118493244) is [4-[[4-[[4-(dimethylamino)phenyl]-(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-[[4-(dimethylamino)phenyl]-(4-methylidenecyclohexa-2,5-dien-1-ylidene)methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[[4-[[4-(dimethylamino)phenyl]-(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(C)C)cc3)=c3ccc(=C)cc3)c3ccccc23)CC1.
What is the InChIKey of [4-[[4-[[4-(dimethylamino)phenyl]-(4-methylidenecyclohexa-2,5-dien-1-ylidene)methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate?
The InChIKey is KHQQPVNAPUISIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N2O2/c1-24(2)36(39)40-30-20-16-28(17-21-30)37-34-23-22-33(31-8-6-7-9-32(31)34)35(26-12-10-25(3)11-13-26)27-14-18-29(19-15-27)38(4)5/h6-15,18-19,22-23,28,30,37H,1,3,16-17,20-21H2,2,4-5H3.
What are the key properties of [4-[[4-[[4-(dimethylamino)phenyl]-(4-methylidenecyclohexa-2,5-dien-1-ylidene)methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate?
[4-[[4-[[4-(dimethylamino)phenyl]-(4-methylidenecyclohexa-2,5-dien-1-ylidene)methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate has a molecular weight of 530.71 g/mol, XLogP of 6.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[[4-(dimethylamino)phenyl]-(4-methylidenecyclohexa-2,5-dien-1-ylidene)methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate is sourced from PubChem (CID 118493244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).