methyl 3-[[(3R,4S)-4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexylidene]methyl]benzoate

C25H31NO4 — CID 91003674

IUPACmethyl 3-[[(3R,4S)-4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexylidene]methyl]benzoate
SMILESCOC(=O)c1cccc(C=C2CC[C@@H](CN(C)C)[C@@](O)(c3cccc(OC)c3)C2)c1
InChIInChI=1S/C25H31NO4/c1-26(2)17-22-12-11-19(13-18-7-5-8-20(14-18)24(27)30-4)16-25(22,28)21-9-6-10-23(15-21)29-3/h5-10,13-15,22,28H,11-12,16-17H2,1-4H3/t22-,25-/m0/s1
InChIKeyKBUUDGKBLXSLMG-DHLKQENFSA-N
MW409.53 g/mol
LogP4.11
Rot. Bonds6

About methyl 3-[[(3R,4S)-4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexylidene]methyl]benzoate

methyl 3-[[(3R,4S)-4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexylidene]methyl]benzoate (PubChem CID 91003674) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is methyl 3-[[(3R,4S)-4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(3R,4S)-4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexylidene]methyl]benzoate
PubChem CID91003674
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Namemethyl 3-[[(3R,4S)-4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexylidene]methyl]benzoate
SMILESCOC(=O)c1cccc(C=C2CC[C@@H](CN(C)C)[C@@](O)(c3cccc(OC)c3)C2)c1
InChIInChI=1S/C25H31NO4/c1-26(2)17-22-12-11-19(13-18-7-5-8-20(14-18)24(27)30-4)16-25(22,28)21-9-6-10-23(15-21)29-3/h5-10,13-15,22,28H,11-12,16-17H2,1-4H3/t22-,25-/m0/s1
InChIKeyKBUUDGKBLXSLMG-DHLKQENFSA-N
XLogP4.11
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[(3R,4S)-4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexylidene]methyl]benzoate with MolForge

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Related Compounds

trans-(3R,4S)-4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexan-1-one
CID 67309947
(4E)-4-benzylidene-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride
CID 18980455
methyl 3-[(Z)-[(4S)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohex-2-en-1-ylidene]methyl]benzoate
CID 10200480
methyl 3-[(E)-[(3R,4S)-4-[(dimethylamino)methyl]-3-(3-hydroxyphenyl)cyclohexylidene]methyl]benzoate
CID 131724278
2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-6-[(4-methoxyphenyl)methylidene]cyclohexan-1-ol
CID 69339801
cis-(1S,2S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride
CID 10017651
trans-(3R,4S)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexan-1-one
CID 54519657
(1S,2S,5S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-5-methylcyclohexan-1-ol;hydrochloride
CID 70216938
3-[[(3R,4R)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohexylidene]methyl]-N,N-diethylbenzamide
CID 70140709
(3S,4R)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carboxylic acid
CID 175115772
(7E)-2-[(dimethylamino)methyl]-7-[(3-methoxyphenyl)methylidene]-1-(3-methylphenyl)cycloheptan-1-ol
CID 69338708
(5E)-2-[(dimethylamino)methyl]-5-[(3-methoxyphenyl)methylidene]-1-(2-phenylethyl)cyclopentan-1-ol
CID 22642957

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3R,4S)-4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexylidene]methyl]benzoate?
The IUPAC name of methyl 3-[[(3R,4S)-4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexylidene]methyl]benzoate (CID 91003674) is methyl 3-[[(3R,4S)-4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexylidene]methyl]benzoate.
What is the SMILES notation for methyl 3-[[(3R,4S)-4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexylidene]methyl]benzoate?
The canonical SMILES for methyl 3-[[(3R,4S)-4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexylidene]methyl]benzoate is COC(=O)c1cccc(C=C2CC[C@@H](CN(C)C)[C@@](O)(c3cccc(OC)c3)C2)c1.
What is the InChIKey of methyl 3-[[(3R,4S)-4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexylidene]methyl]benzoate?
The InChIKey is KBUUDGKBLXSLMG-DHLKQENFSA-N. The full InChI is InChI=1S/C25H31NO4/c1-26(2)17-22-12-11-19(13-18-7-5-8-20(14-18)24(27)30-4)16-25(22,28)21-9-6-10-23(15-21)29-3/h5-10,13-15,22,28H,11-12,16-17H2,1-4H3/t22-,25-/m0/s1.
What are the key properties of methyl 3-[[(3R,4S)-4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexylidene]methyl]benzoate?
methyl 3-[[(3R,4S)-4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexylidene]methyl]benzoate has a molecular weight of 409.53 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(3R,4S)-4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexylidene]methyl]benzoate is sourced from PubChem (CID 91003674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).