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

C38H42N2O2 — CID 118493243

IUPAC[4-[[4-[[4-(diethylamino)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(CC)CC)cc3)=c3ccc(=C)cc3)c3ccccc23)CC1
InChIInChI=1S/C38H42N2O2/c1-6-40(7-2)31-20-16-29(17-21-31)37(28-14-12-27(5)13-15-28)35-24-25-36(34-11-9-8-10-33(34)35)39-30-18-22-32(23-19-30)42-38(41)26(3)4/h8-17,20-21,24-25,30,32,39H,3,5-7,18-19,22-23H2,1-2,4H3
InChIKeyVYQIIVMVCOWPRP-UHFFFAOYSA-N
MW558.77 g/mol
LogP7.19
Rot. Bonds9

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

[4-[[4-[[4-(diethylamino)phenyl]-(4-methylidenecyclohexa-2,5-dien-1-ylidene)methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate (PubChem CID 118493243) has the molecular formula C38H42N2O2 and a molecular weight of 558.77 g/mol. Its IUPAC name is [4-[[4-[[4-(diethylamino)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-(diethylamino)phenyl]-(4-methylidenecyclohexa-2,5-dien-1-ylidene)methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate
PubChem CID118493243
Molecular FormulaC38H42N2O2
Molecular Weight558.77 g/mol
Exact Mass558.32
IUPAC Name[4-[[4-[[4-(diethylamino)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(CC)CC)cc3)=c3ccc(=C)cc3)c3ccccc23)CC1
InChIInChI=1S/C38H42N2O2/c1-6-40(7-2)31-20-16-29(17-21-31)37(28-14-12-27(5)13-15-28)35-24-25-36(34-11-9-8-10-33(34)35)39-30-18-22-32(23-19-30)42-38(41)26(3)4/h8-17,20-21,24-25,30,32,39H,3,5-7,18-19,22-23H2,1-2,4H3
InChIKeyVYQIIVMVCOWPRP-UHFFFAOYSA-N
XLogP7.19
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.77
LogP ≤ 57.19
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-(diethylamino)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-(diethylamino)phenyl]-(4-methylidenecyclohexa-2,5-dien-1-ylidene)methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate (CID 118493243) is [4-[[4-[[4-(diethylamino)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-(diethylamino)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-(diethylamino)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(CC)CC)cc3)=c3ccc(=C)cc3)c3ccccc23)CC1.
What is the InChIKey of [4-[[4-[[4-(diethylamino)phenyl]-(4-methylidenecyclohexa-2,5-dien-1-ylidene)methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate?
The InChIKey is VYQIIVMVCOWPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N2O2/c1-6-40(7-2)31-20-16-29(17-21-31)37(28-14-12-27(5)13-15-28)35-24-25-36(34-11-9-8-10-33(34)35)39-30-18-22-32(23-19-30)42-38(41)26(3)4/h8-17,20-21,24-25,30,32,39H,3,5-7,18-19,22-23H2,1-2,4H3.
What are the key properties of [4-[[4-[[4-(diethylamino)phenyl]-(4-methylidenecyclohexa-2,5-dien-1-ylidene)methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate?
[4-[[4-[[4-(diethylamino)phenyl]-(4-methylidenecyclohexa-2,5-dien-1-ylidene)methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate has a molecular weight of 558.77 g/mol, XLogP of 7.19, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[[4-(diethylamino)phenyl]-(4-methylidenecyclohexa-2,5-dien-1-ylidene)methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate is sourced from PubChem (CID 118493243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).