3-hydroxy-2-[N-[6-[[1-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]hexyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]-5-phenylcyclohex-2-en-1-one

C54H52N2O4 — CID 135526345

IUPAC3-hydroxy-2-[N-[6-[[1-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]hexyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]-5-phenylcyclohex-2-en-1-one
SMILESO=C1CC(c2ccccc2)CC(O)=C1/C(Cc1cccc2ccccc12)=N\CCCCCC/N=C(\Cc1cccc2ccccc12)C1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C54H52N2O4/c57-49-33-43(37-17-5-3-6-18-37)34-50(58)53(49)47(31-41-25-15-23-39-21-9-11-27-45(39)41)55-29-13-1-2-14-30-56-48(32-42-26-16-24-40-22-10-12-28-46(40)42)54-51(59)35-44(36-52(54)60)38-19-7-4-8-20-38/h3-12,15-28,43-44,57,59H,1-2,13-14,29-36H2/b55-47-,56-48+
InChIKeyGPKWYQREPOCBDP-BBCMMTSCSA-N
MW793.02 g/mol
LogP12.14
Rot. Bonds15

About 3-hydroxy-2-[N-[6-[[1-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]hexyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]-5-phenylcyclohex-2-en-1-one

3-hydroxy-2-[N-[6-[[1-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]hexyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]-5-phenylcyclohex-2-en-1-one (PubChem CID 135526345) has the molecular formula C54H52N2O4 and a molecular weight of 793.02 g/mol. Its IUPAC name is 3-hydroxy-2-[N-[6-[[1-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]hexyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[N-[6-[[1-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]hexyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]-5-phenylcyclohex-2-en-1-one
PubChem CID135526345
Molecular FormulaC54H52N2O4
Molecular Weight793.02 g/mol
Exact Mass792.39
IUPAC Name3-hydroxy-2-[N-[6-[[1-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]hexyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]-5-phenylcyclohex-2-en-1-one
SMILESO=C1CC(c2ccccc2)CC(O)=C1/C(Cc1cccc2ccccc12)=N\CCCCCC/N=C(\Cc1cccc2ccccc12)C1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C54H52N2O4/c57-49-33-43(37-17-5-3-6-18-37)34-50(58)53(49)47(31-41-25-15-23-39-21-9-11-27-45(39)41)55-29-13-1-2-14-30-56-48(32-42-26-16-24-40-22-10-12-28-46(40)42)54-51(59)35-44(36-52(54)60)38-19-7-4-8-20-38/h3-12,15-28,43-44,57,59H,1-2,13-14,29-36H2/b55-47-,56-48+
InChIKeyGPKWYQREPOCBDP-BBCMMTSCSA-N
XLogP12.14
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.02
LogP ≤ 512.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(1-Hydroxypropan-2-yl)-8-methyl-3,4-bis(2-phenylethylimino)phenanthren-1-one
CID 91499870
2-(1-hydroxypropan-2-yl)-8,8-dimethyl-3,4-bis(2-phenylethylimino)-6,7-dihydro-5H-phenanthren-1-one
CID 91569332
5-Anthracen-9-yl-2-(tert-butyliminomethyl)-3-hydroxycyclohex-2-en-1-one
CID 146438212
2-(1-Hydroxypentylidene)-3-[6-[[2-(1-hydroxypentylidene)-3-oxo-5-phenylcyclohexylidene]amino]hexylimino]-5-phenylcyclohexan-1-one
CID 135460180
(2E)-2-(1-hydroxypentylidene)-3-[6-[[(2E)-2-(1-hydroxypentylidene)-3-oxo-5-phenylcyclohexylidene]amino]hexylimino]-5-phenylcyclohexan-1-one
CID 135464494
2-[C-benzyl-N-[6-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2-phenylethylidene]amino]hexyl]carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135526100
3-Hexylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135526133
3-Heptylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135526134
3-Benzylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135526135
2-(1-Hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one
CID 135526153
2-(1-Hydroxy-2-naphthalen-1-ylethylidene)-3-[2-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]propylimino]-5,5-dimethylcyclohexan-1-one
CID 135526155
2-(1-Hydroxy-2-naphthalen-1-ylethylidene)-3-[6-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-5,5-dimethylcyclohexan-1-one
CID 135526158

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[N-[6-[[1-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]hexyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[N-[6-[[1-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]hexyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]-5-phenylcyclohex-2-en-1-one (CID 135526345) is 3-hydroxy-2-[N-[6-[[1-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]hexyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[N-[6-[[1-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]hexyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[N-[6-[[1-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]hexyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]-5-phenylcyclohex-2-en-1-one is O=C1CC(c2ccccc2)CC(O)=C1/C(Cc1cccc2ccccc12)=N\CCCCCC/N=C(\Cc1cccc2ccccc12)C1=C(O)CC(c2ccccc2)CC1=O.
What is the InChIKey of 3-hydroxy-2-[N-[6-[[1-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]hexyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]-5-phenylcyclohex-2-en-1-one?
The InChIKey is GPKWYQREPOCBDP-BBCMMTSCSA-N. The full InChI is InChI=1S/C54H52N2O4/c57-49-33-43(37-17-5-3-6-18-37)34-50(58)53(49)47(31-41-25-15-23-39-21-9-11-27-45(39)41)55-29-13-1-2-14-30-56-48(32-42-26-16-24-40-22-10-12-28-46(40)42)54-51(59)35-44(36-52(54)60)38-19-7-4-8-20-38/h3-12,15-28,43-44,57,59H,1-2,13-14,29-36H2/b55-47-,56-48+.
What are the key properties of 3-hydroxy-2-[N-[6-[[1-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]hexyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]-5-phenylcyclohex-2-en-1-one?
3-hydroxy-2-[N-[6-[[1-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]hexyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]-5-phenylcyclohex-2-en-1-one has a molecular weight of 793.02 g/mol, XLogP of 12.14, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[N-[6-[[1-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]hexyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 135526345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).