3-hydroxy-2-[N-[6-[[1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]hexyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]cyclohex-2-en-1-one

C42H44N2O4 — CID 135526264

IUPAC3-hydroxy-2-[N-[6-[[1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]hexyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]cyclohex-2-en-1-one
SMILESO=C1CCCC(O)=C1/C(Cc1cccc2ccccc12)=N\CCCCCC/N=C(\Cc1cccc2ccccc12)C1=C(O)CCCC1=O
InChIInChI=1S/C42H44N2O4/c45-37-21-11-22-38(46)41(37)35(27-31-17-9-15-29-13-3-5-19-33(29)31)43-25-7-1-2-8-26-44-36(42-39(47)23-12-24-40(42)48)28-32-18-10-16-30-14-4-6-20-34(30)32/h3-6,9-10,13-20,45,47H,1-2,7-8,11-12,21-28H2/b43-35-,44-36+
InChIKeyPIJOYSOACFANHN-ZZIWQRSESA-N
MW640.82 g/mol
LogP9.35
Rot. Bonds13

About 3-hydroxy-2-[N-[6-[[1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]hexyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]cyclohex-2-en-1-one

3-hydroxy-2-[N-[6-[[1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]hexyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]cyclohex-2-en-1-one (PubChem CID 135526264) has the molecular formula C42H44N2O4 and a molecular weight of 640.82 g/mol. Its IUPAC name is 3-hydroxy-2-[N-[6-[[1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]hexyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[N-[6-[[1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]hexyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]cyclohex-2-en-1-one
PubChem CID135526264
Molecular FormulaC42H44N2O4
Molecular Weight640.82 g/mol
Exact Mass640.33
IUPAC Name3-hydroxy-2-[N-[6-[[1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]hexyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]cyclohex-2-en-1-one
SMILESO=C1CCCC(O)=C1/C(Cc1cccc2ccccc12)=N\CCCCCC/N=C(\Cc1cccc2ccccc12)C1=C(O)CCCC1=O
InChIInChI=1S/C42H44N2O4/c45-37-21-11-22-38(46)41(37)35(27-31-17-9-15-29-13-3-5-19-33(29)31)43-25-7-1-2-8-26-44-36(42-39(47)23-12-24-40(42)48)28-32-18-10-16-30-14-4-6-20-34(30)32/h3-6,9-10,13-20,45,47H,1-2,7-8,11-12,21-28H2/b43-35-,44-36+
InChIKeyPIJOYSOACFANHN-ZZIWQRSESA-N
XLogP9.35
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.82
LogP ≤ 59.35
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-(2-hydroxy-6-oxocyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]acetic acid
CID 135526266
3-hydroxy-2-[N-[2-[[1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]propyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]cyclohex-2-en-1-one
CID 135526253
2-[N-tert-butyl-C-(naphthalen-1-ylmethyl)carbonimidoyl]-3-hydroxycyclohex-2-en-1-one
CID 135526242
2-[N-(4-aminophenyl)-C-(naphthalen-1-ylmethyl)carbonimidoyl]-3-hydroxycyclohex-2-en-1-one
CID 135526251
2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[6-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxocyclohexylidene]amino]hexylimino]cyclohexan-1-one
CID 135526230
(2Z)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[6-[[(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxocyclohexylidene]amino]hexylimino]cyclohexan-1-one
CID 135608858
6-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxocyclohexylidene]amino]hexanoic acid
CID 135526231
(2Z)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-methyliminocyclohexan-1-one
CID 135608827
methyl 4-heptylimino-4-(2-hydroxy-6-oxocyclohexen-1-yl)butanoate
CID 135526457
2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-propan-2-yliminocyclohexan-1-one
CID 135526202
2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135526338
methyl 4-butylimino-4-(2-hydroxy-6-oxocyclohexen-1-yl)butanoate
CID 135526453

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[N-[6-[[1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]hexyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[N-[6-[[1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]hexyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]cyclohex-2-en-1-one (CID 135526264) is 3-hydroxy-2-[N-[6-[[1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]hexyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[N-[6-[[1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]hexyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[N-[6-[[1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]hexyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]cyclohex-2-en-1-one is O=C1CCCC(O)=C1/C(Cc1cccc2ccccc12)=N\CCCCCC/N=C(\Cc1cccc2ccccc12)C1=C(O)CCCC1=O.
What is the InChIKey of 3-hydroxy-2-[N-[6-[[1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]hexyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]cyclohex-2-en-1-one?
The InChIKey is PIJOYSOACFANHN-ZZIWQRSESA-N. The full InChI is InChI=1S/C42H44N2O4/c45-37-21-11-22-38(46)41(37)35(27-31-17-9-15-29-13-3-5-19-33(29)31)43-25-7-1-2-8-26-44-36(42-39(47)23-12-24-40(42)48)28-32-18-10-16-30-14-4-6-20-34(30)32/h3-6,9-10,13-20,45,47H,1-2,7-8,11-12,21-28H2/b43-35-,44-36+.
What are the key properties of 3-hydroxy-2-[N-[6-[[1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]hexyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]cyclohex-2-en-1-one?
3-hydroxy-2-[N-[6-[[1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]hexyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]cyclohex-2-en-1-one has a molecular weight of 640.82 g/mol, XLogP of 9.35, 13 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-oxocyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]hexyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]cyclohex-2-en-1-one is sourced from PubChem (CID 135526264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).