methyl 3-[(E)-[(3R,4S)-4-[(dimethylamino)methyl]-3-(3-hydroxyphenyl)cyclohexylidene]methyl]benzoate

C24H29NO3 — CID 131724278

IUPACmethyl 3-[(E)-[(3R,4S)-4-[(dimethylamino)methyl]-3-(3-hydroxyphenyl)cyclohexylidene]methyl]benzoate
SMILESCOC(=O)c1cccc(/C=C2\CC[C@H](CN(C)C)[C@H](c3cccc(O)c3)C2)c1
InChIInChI=1S/C24H29NO3/c1-25(2)16-21-11-10-18(14-23(21)19-7-5-9-22(26)15-19)12-17-6-4-8-20(13-17)24(27)28-3/h4-9,12-13,15,21,23,26H,10-11,14,16H2,1-3H3/b18-12+/t21-,23+/m1/s1
InChIKeyQBRUEJQBYFDPHK-VWOKLHBVSA-N
MW379.50 g/mol
LogP4.71
Rot. Bonds5

About methyl 3-[(E)-[(3R,4S)-4-[(dimethylamino)methyl]-3-(3-hydroxyphenyl)cyclohexylidene]methyl]benzoate

methyl 3-[(E)-[(3R,4S)-4-[(dimethylamino)methyl]-3-(3-hydroxyphenyl)cyclohexylidene]methyl]benzoate (PubChem CID 131724278) has the molecular formula C24H29NO3 and a molecular weight of 379.50 g/mol. Its IUPAC name is methyl 3-[(E)-[(3R,4S)-4-[(dimethylamino)methyl]-3-(3-hydroxyphenyl)cyclohexylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(E)-[(3R,4S)-4-[(dimethylamino)methyl]-3-(3-hydroxyphenyl)cyclohexylidene]methyl]benzoate
PubChem CID131724278
Molecular FormulaC24H29NO3
Molecular Weight379.50 g/mol
Exact Mass379.21
IUPAC Namemethyl 3-[(E)-[(3R,4S)-4-[(dimethylamino)methyl]-3-(3-hydroxyphenyl)cyclohexylidene]methyl]benzoate
SMILESCOC(=O)c1cccc(/C=C2\CC[C@H](CN(C)C)[C@H](c3cccc(O)c3)C2)c1
InChIInChI=1S/C24H29NO3/c1-25(2)16-21-11-10-18(14-23(21)19-7-5-9-22(26)15-19)12-17-6-4-8-20(13-17)24(27)28-3/h4-9,12-13,15,21,23,26H,10-11,14,16H2,1-3H3/b18-12+/t21-,23+/m1/s1
InChIKeyQBRUEJQBYFDPHK-VWOKLHBVSA-N
XLogP4.71
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-[[(3S,4S)-4-[(dimethylamino)methyl]-3-[3-(trifluoromethyl)phenyl]cyclohexylidene]methyl]benzoic acid
CID 91191402
[3-[[(3S,4S)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohexylidene]methyl]phenyl]methanol
CID 91213818
methyl 3-[[(3R,4S)-4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexylidene]methyl]benzoate
CID 91003674
3-[(1S,2R)-2-[(dimethylamino)methyl]cyclohexyl]phenol;3-[(1R,2R)-2-[(dimethylamino)methyl]cyclohexyl]phenol;3-[(1S,2S)-2-[(dimethylamino)methyl]cyclohexyl]phenol;3-[(1R,2S)-2-[(dimethylamino)methyl]cyclohexyl]phenol
CID 161332431
3-[2-[(dimethylamino)methyl]cyclohexyl]phenol;methoxymethane;propane
CID 142251041
cis-(3R,4R)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohexan-1-one
CID 142655738
methyl 3-[(Z)-[(4S)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohex-2-en-1-ylidene]methyl]benzoate
CID 10200480
methyl 3-(4-sulfanylbut-1-enyl)benzoate
CID 170478585
methyl 3-(4-aminobut-1-enyl)benzoate
CID 170487184
methyl 3-(2-methoxyethenyl)benzoate
CID 67019210
methyl 3-(7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl)benzoate
CID 121301307
benzene;3-[3-[(dimethylamino)methyl]-1-hexylpiperidin-4-yl]phenol
CID 174897850

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(E)-[(3R,4S)-4-[(dimethylamino)methyl]-3-(3-hydroxyphenyl)cyclohexylidene]methyl]benzoate?
The IUPAC name of methyl 3-[(E)-[(3R,4S)-4-[(dimethylamino)methyl]-3-(3-hydroxyphenyl)cyclohexylidene]methyl]benzoate (CID 131724278) is methyl 3-[(E)-[(3R,4S)-4-[(dimethylamino)methyl]-3-(3-hydroxyphenyl)cyclohexylidene]methyl]benzoate.
What is the SMILES notation for methyl 3-[(E)-[(3R,4S)-4-[(dimethylamino)methyl]-3-(3-hydroxyphenyl)cyclohexylidene]methyl]benzoate?
The canonical SMILES for methyl 3-[(E)-[(3R,4S)-4-[(dimethylamino)methyl]-3-(3-hydroxyphenyl)cyclohexylidene]methyl]benzoate is COC(=O)c1cccc(/C=C2\CC[C@H](CN(C)C)[C@H](c3cccc(O)c3)C2)c1.
What is the InChIKey of methyl 3-[(E)-[(3R,4S)-4-[(dimethylamino)methyl]-3-(3-hydroxyphenyl)cyclohexylidene]methyl]benzoate?
The InChIKey is QBRUEJQBYFDPHK-VWOKLHBVSA-N. The full InChI is InChI=1S/C24H29NO3/c1-25(2)16-21-11-10-18(14-23(21)19-7-5-9-22(26)15-19)12-17-6-4-8-20(13-17)24(27)28-3/h4-9,12-13,15,21,23,26H,10-11,14,16H2,1-3H3/b18-12+/t21-,23+/m1/s1.
What are the key properties of methyl 3-[(E)-[(3R,4S)-4-[(dimethylamino)methyl]-3-(3-hydroxyphenyl)cyclohexylidene]methyl]benzoate?
methyl 3-[(E)-[(3R,4S)-4-[(dimethylamino)methyl]-3-(3-hydroxyphenyl)cyclohexylidene]methyl]benzoate has a molecular weight of 379.50 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(E)-[(3R,4S)-4-[(dimethylamino)methyl]-3-(3-hydroxyphenyl)cyclohexylidene]methyl]benzoate is sourced from PubChem (CID 131724278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).