[3-[2-(dimethylamino)-1-hydroxy-2-methylcyclohexyl]phenyl] 2-(6-methoxynaphthalen-2-yl)propanoate

C29H35NO4 — CID 69367890

IUPAC[3-[2-(dimethylamino)-1-hydroxy-2-methylcyclohexyl]phenyl] 2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc(C(C)C(=O)Oc3cccc(C4(O)CCCCC4(C)N(C)C)c3)ccc2c1
InChIInChI=1S/C29H35NO4/c1-20(21-11-12-23-18-25(33-5)14-13-22(23)17-21)27(31)34-26-10-8-9-24(19-26)29(32)16-7-6-15-28(29,2)30(3)4/h8-14,17-20,32H,6-7,15-16H2,1-5H3
InChIKeyGEURFUMSCYCATK-UHFFFAOYSA-N
MW461.60 g/mol
LogP5.64
Rot. Bonds6

About [3-[2-(dimethylamino)-1-hydroxy-2-methylcyclohexyl]phenyl] 2-(6-methoxynaphthalen-2-yl)propanoate

[3-[2-(dimethylamino)-1-hydroxy-2-methylcyclohexyl]phenyl] 2-(6-methoxynaphthalen-2-yl)propanoate (PubChem CID 69367890) has the molecular formula C29H35NO4 and a molecular weight of 461.60 g/mol. Its IUPAC name is [3-[2-(dimethylamino)-1-hydroxy-2-methylcyclohexyl]phenyl] 2-(6-methoxynaphthalen-2-yl)propanoate.

Molecular Properties

Compound Name[3-[2-(dimethylamino)-1-hydroxy-2-methylcyclohexyl]phenyl] 2-(6-methoxynaphthalen-2-yl)propanoate
PubChem CID69367890
Molecular FormulaC29H35NO4
Molecular Weight461.60 g/mol
Exact Mass461.26
IUPAC Name[3-[2-(dimethylamino)-1-hydroxy-2-methylcyclohexyl]phenyl] 2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc(C(C)C(=O)Oc3cccc(C4(O)CCCCC4(C)N(C)C)c3)ccc2c1
InChIInChI=1S/C29H35NO4/c1-20(21-11-12-23-18-25(33-5)14-13-22(23)17-21)27(31)34-26-10-8-9-24(19-26)29(32)16-7-6-15-28(29,2)30(3)4/h8-14,17-20,32H,6-7,15-16H2,1-5H3
InChIKeyGEURFUMSCYCATK-UHFFFAOYSA-N
XLogP5.64
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.60
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

phenyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 129098564
(5-bromonaphthalen-2-yl) (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 97104193
[(1S,2S)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-dimethylazanium;(2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 25182131
(3-phenylmethoxyphenyl) (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 102519033
naphthalen-1-yl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 97104194
2-(3-methoxyphenyl)-N,N,1,2-tetramethylcyclohexan-1-amine
CID 20571901
chloro (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 90693422
2-nitrooxyethyl 3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxybenzoate
CID 10365904
2-[methyl-[(1-sulfanylcyclohexyl)methyl]amino]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate;hydrochloride
CID 21136081
(2R)-1-(1-bicyclo[1.1.0]butanyl)-2-(6-methoxynaphthalen-2-yl)propan-1-one
CID 166607004
3-(6-methoxynaphthalen-2-yl)butan-2-one
CID 13292512
2-methoxyethyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 101261822

Frequently Asked Questions

What is the IUPAC name of [3-[2-(dimethylamino)-1-hydroxy-2-methylcyclohexyl]phenyl] 2-(6-methoxynaphthalen-2-yl)propanoate?
The IUPAC name of [3-[2-(dimethylamino)-1-hydroxy-2-methylcyclohexyl]phenyl] 2-(6-methoxynaphthalen-2-yl)propanoate (CID 69367890) is [3-[2-(dimethylamino)-1-hydroxy-2-methylcyclohexyl]phenyl] 2-(6-methoxynaphthalen-2-yl)propanoate.
What is the SMILES notation for [3-[2-(dimethylamino)-1-hydroxy-2-methylcyclohexyl]phenyl] 2-(6-methoxynaphthalen-2-yl)propanoate?
The canonical SMILES for [3-[2-(dimethylamino)-1-hydroxy-2-methylcyclohexyl]phenyl] 2-(6-methoxynaphthalen-2-yl)propanoate is COc1ccc2cc(C(C)C(=O)Oc3cccc(C4(O)CCCCC4(C)N(C)C)c3)ccc2c1.
What is the InChIKey of [3-[2-(dimethylamino)-1-hydroxy-2-methylcyclohexyl]phenyl] 2-(6-methoxynaphthalen-2-yl)propanoate?
The InChIKey is GEURFUMSCYCATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO4/c1-20(21-11-12-23-18-25(33-5)14-13-22(23)17-21)27(31)34-26-10-8-9-24(19-26)29(32)16-7-6-15-28(29,2)30(3)4/h8-14,17-20,32H,6-7,15-16H2,1-5H3.
What are the key properties of [3-[2-(dimethylamino)-1-hydroxy-2-methylcyclohexyl]phenyl] 2-(6-methoxynaphthalen-2-yl)propanoate?
[3-[2-(dimethylamino)-1-hydroxy-2-methylcyclohexyl]phenyl] 2-(6-methoxynaphthalen-2-yl)propanoate has a molecular weight of 461.60 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(dimethylamino)-1-hydroxy-2-methylcyclohexyl]phenyl] 2-(6-methoxynaphthalen-2-yl)propanoate is sourced from PubChem (CID 69367890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).