2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one

C34H33NO4 — CID 135526338

IUPAC2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESCOc1ccc(CC/N=C(/Cc2cccc3ccccc23)C2=C(O)CC(c3ccccc3)CC2=O)cc1OC
InChIInChI=1S/C34H33NO4/c1-38-32-16-15-23(19-33(32)39-2)17-18-35-29(20-26-13-8-12-25-11-6-7-14-28(25)26)34-30(36)21-27(22-31(34)37)24-9-4-3-5-10-24/h3-16,19,27,36H,17-18,20-22H2,1-2H3/b35-29-
InChIKeyGXKFSYBNYYOIDR-MJPNWULPSA-N
MW519.64 g/mol
LogP7.04
Rot. Bonds9

About 2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one

2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one (PubChem CID 135526338) has the molecular formula C34H33NO4 and a molecular weight of 519.64 g/mol. Its IUPAC name is 2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
PubChem CID135526338
Molecular FormulaC34H33NO4
Molecular Weight519.64 g/mol
Exact Mass519.24
IUPAC Name2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESCOc1ccc(CC/N=C(/Cc2cccc3ccccc23)C2=C(O)CC(c3ccccc3)CC2=O)cc1OC
InChIInChI=1S/C34H33NO4/c1-38-32-16-15-23(19-33(32)39-2)17-18-35-29(20-26-13-8-12-25-11-6-7-14-28(25)26)34-30(36)21-27(22-31(34)37)24-9-4-3-5-10-24/h3-16,19,27,36H,17-18,20-22H2,1-2H3/b35-29-
InChIKeyGXKFSYBNYYOIDR-MJPNWULPSA-N
XLogP7.04
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.64
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-propylcarbonimidoyl]-5-phenylcyclohexane-1,3-dione
CID 7370063
2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-ethylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135455184
2-[(3,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135438782
3-hydroxy-5-phenyl-2-[(3,4,5-trimethoxyphenyl)methyliminomethyl]cyclohex-2-en-1-one
CID 135447546
(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-(3-methoxyphenyl)imino-5-phenylcyclohexan-1-one
CID 135608875
(5S)-3-[2-(3,4-dimethoxyphenyl)ethylimino]-5-(3-methoxyphenyl)cyclohexan-1-one
CID 7120495
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-naphthalen-1-ylacetamide
CID 18111559
2-(3,4-dimethoxyphenyl)ethyl-methyl-(naphthalen-1-ylmethyl)azanium
CID 2227478
N-[(3,4-dimethoxyphenyl)methyl]-2-(naphthalen-1-ylmethylsulfonyl)acetamide
CID 94048113
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-phenylcyclopropyl)guanidine
CID 111046099
9-(3,4-dimethoxyphenyl)-10-naphthalen-1-yl-3,6-diphenyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
CID 139234919
3-hydroxy-5-phenyl-2-(2-phenylethyliminomethyl)cyclohex-2-en-1-one
CID 135433264

Frequently Asked Questions

What is the IUPAC name of 2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one (CID 135526338) is 2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one is COc1ccc(CC/N=C(/Cc2cccc3ccccc23)C2=C(O)CC(c3ccccc3)CC2=O)cc1OC.
What is the InChIKey of 2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The InChIKey is GXKFSYBNYYOIDR-MJPNWULPSA-N. The full InChI is InChI=1S/C34H33NO4/c1-38-32-16-15-23(19-33(32)39-2)17-18-35-29(20-26-13-8-12-25-11-6-7-14-28(25)26)34-30(36)21-27(22-31(34)37)24-9-4-3-5-10-24/h3-16,19,27,36H,17-18,20-22H2,1-2H3/b35-29-.
What are the key properties of 2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one has a molecular weight of 519.64 g/mol, XLogP of 7.04, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 135526338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).