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

C39H38N2O4 — CID 135526253

IUPAC3-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
SMILESCC(C/N=C(\Cc1cccc2ccccc12)C1=C(O)CCCC1=O)/N=C(/Cc1cccc2ccccc12)C1=C(O)CCCC1=O
InChIInChI=1S/C39H38N2O4/c1-25(41-33(39-36(44)20-9-21-37(39)45)23-29-15-7-13-27-11-3-5-17-31(27)29)24-40-32(38-34(42)18-8-19-35(38)43)22-28-14-6-12-26-10-2-4-16-30(26)28/h2-7,10-17,25,42,44H,8-9,18-24H2,1H3/b40-32+,41-33-
InChIKeyNIZBVQUQAWTYFA-XRRQBCTOSA-N
MW598.74 g/mol
LogP8.18
Rot. Bonds9

About 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

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 (PubChem CID 135526253) has the molecular formula C39H38N2O4 and a molecular weight of 598.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID135526253
Molecular FormulaC39H38N2O4
Molecular Weight598.74 g/mol
Exact Mass598.28
IUPAC Name3-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
SMILESCC(C/N=C(\Cc1cccc2ccccc12)C1=C(O)CCCC1=O)/N=C(/Cc1cccc2ccccc12)C1=C(O)CCCC1=O
InChIInChI=1S/C39H38N2O4/c1-25(41-33(39-36(44)20-9-21-37(39)45)23-29-15-7-13-27-11-3-5-17-31(27)29)24-40-32(38-34(42)18-8-19-35(38)43)22-28-14-6-12-26-10-2-4-16-30(26)28/h2-7,10-17,25,42,44H,8-9,18-24H2,1H3/b40-32+,41-33-
InChIKeyNIZBVQUQAWTYFA-XRRQBCTOSA-N
XLogP8.18
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.74
LogP ≤ 58.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
2-[N-tert-butyl-C-(naphthalen-1-ylmethyl)carbonimidoyl]-3-hydroxycyclohex-2-en-1-one
CID 135526242
2-[[1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]acetic acid
CID 135526266
2-[N-(4-aminophenyl)-C-(naphthalen-1-ylmethyl)carbonimidoyl]-3-hydroxycyclohex-2-en-1-one
CID 135526251
(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[2-[[(2Z)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxocyclohexylidene]amino]propylimino]cyclohexan-1-one
CID 135608855
2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-propan-2-yliminocyclohexan-1-one
CID 135526202
(2Z)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-methyliminocyclohexan-1-one
CID 135608827
2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135526338
(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
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
3-methyl-1-naphthalen-1-ylbutan-2-one
CID 12922161
(2Z)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-(3-methoxyphenyl)iminocyclohexan-1-one
CID 135608838

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C/N=C(\Cc1cccc2ccccc12)C1=C(O)CCCC1=O)/N=C(/Cc1cccc2ccccc12)C1=C(O)CCCC1=O.
What is the InChIKey of 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?
The InChIKey is NIZBVQUQAWTYFA-XRRQBCTOSA-N. The full InChI is InChI=1S/C39H38N2O4/c1-25(41-33(39-36(44)20-9-21-37(39)45)23-29-15-7-13-27-11-3-5-17-31(27)29)24-40-32(38-34(42)18-8-19-35(38)43)22-28-14-6-12-26-10-2-4-16-30(26)28/h2-7,10-17,25,42,44H,8-9,18-24H2,1H3/b40-32+,41-33-.
What are the key properties of 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?
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 has a molecular weight of 598.74 g/mol, XLogP of 8.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135526253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).