methyl 3-[(Z)-[(4S)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohex-2-en-1-ylidene]methyl]benzoate

C25H29NO3 — CID 10200480

IUPACmethyl 3-[(Z)-[(4S)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohex-2-en-1-ylidene]methyl]benzoate
SMILESCOC(=O)c1cccc(/C=C2\C=C(c3cccc(OC)c3)[C@@H](CN(C)C)CC2)c1
InChIInChI=1S/C25H29NO3/c1-26(2)17-22-12-11-19(13-18-7-5-9-21(14-18)25(27)29-4)15-24(22)20-8-6-10-23(16-20)28-3/h5-10,13-16,22H,11-12,17H2,1-4H3/b19-13-/t22-/m1/s1
InChIKeyBIZBDVVNWQUDKD-DUBROFONSA-N
MW391.51 g/mol
LogP4.92
Rot. Bonds6

About methyl 3-[(Z)-[(4S)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohex-2-en-1-ylidene]methyl]benzoate

methyl 3-[(Z)-[(4S)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohex-2-en-1-ylidene]methyl]benzoate (PubChem CID 10200480) has the molecular formula C25H29NO3 and a molecular weight of 391.51 g/mol. Its IUPAC name is methyl 3-[(Z)-[(4S)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohex-2-en-1-ylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(Z)-[(4S)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohex-2-en-1-ylidene]methyl]benzoate
PubChem CID10200480
Molecular FormulaC25H29NO3
Molecular Weight391.51 g/mol
Exact Mass391.21
IUPAC Namemethyl 3-[(Z)-[(4S)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohex-2-en-1-ylidene]methyl]benzoate
SMILESCOC(=O)c1cccc(/C=C2\C=C(c3cccc(OC)c3)[C@@H](CN(C)C)CC2)c1
InChIInChI=1S/C25H29NO3/c1-26(2)17-22-12-11-19(13-18-7-5-9-21(14-18)25(27)29-4)15-24(22)20-8-6-10-23(16-20)28-3/h5-10,13-16,22H,11-12,17H2,1-4H3/b19-13-/t22-/m1/s1
InChIKeyBIZBDVVNWQUDKD-DUBROFONSA-N
XLogP4.92
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-[(Z)-[(4S)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohex-2-en-1-ylidene]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methylpropyl 3-[(Z)-[4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohex-2-en-1-ylidene]methyl]benzoate;hydrochloride
CID 142655731
1-[(4E)-4-[(4-fluorophenyl)methylidene]-2-(3-methoxyphenyl)cyclohex-2-en-1-yl]-N,N-dimethylmethanamine
CID 59059216
1-[(1S,4Z)-4-[(4-fluorophenyl)methylidene]-2-(3-methoxyphenyl)cyclohex-2-en-1-yl]-N,N-dimethylmethanamine
CID 10154956
methyl 3-[[(3R,4S)-4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexylidene]methyl]benzoate
CID 91003674
(5Z)-2-[(dimethylamino)methyl]-5-[(3-methoxyphenyl)methylidene]cyclopentan-1-one;hydrochloride
CID 6516823
methyl 3-[(E)-[(3R,4S)-4-[(dimethylamino)methyl]-3-(3-hydroxyphenyl)cyclohexylidene]methyl]benzoate
CID 131724278
3-[[(3R,4R)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohexylidene]methyl]-N,N-diethylbenzamide
CID 70140709
2-methylideneoxirane;methyl 3-methoxybenzoate
CID 174957498
2-[(2E)-2-[(3-methoxyphenyl)methylidene]cyclopentyl]-1-phenylethanone
CID 23642763
methyl 3-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxybenzoate
CID 7924254
1-[(2S)-3-(3-methoxyphenyl)-2-bicyclo[3.2.1]oct-3-enyl]-N,N-dimethylmethanamine
CID 140615931
N-[2-[(dimethylamino)methyl]cyclohexyl]-3-methoxybenzamide
CID 110279269

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(Z)-[(4S)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohex-2-en-1-ylidene]methyl]benzoate?
The IUPAC name of methyl 3-[(Z)-[(4S)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohex-2-en-1-ylidene]methyl]benzoate (CID 10200480) is methyl 3-[(Z)-[(4S)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohex-2-en-1-ylidene]methyl]benzoate.
What is the SMILES notation for methyl 3-[(Z)-[(4S)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohex-2-en-1-ylidene]methyl]benzoate?
The canonical SMILES for methyl 3-[(Z)-[(4S)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohex-2-en-1-ylidene]methyl]benzoate is COC(=O)c1cccc(/C=C2\C=C(c3cccc(OC)c3)[C@@H](CN(C)C)CC2)c1.
What is the InChIKey of methyl 3-[(Z)-[(4S)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohex-2-en-1-ylidene]methyl]benzoate?
The InChIKey is BIZBDVVNWQUDKD-DUBROFONSA-N. The full InChI is InChI=1S/C25H29NO3/c1-26(2)17-22-12-11-19(13-18-7-5-9-21(14-18)25(27)29-4)15-24(22)20-8-6-10-23(16-20)28-3/h5-10,13-16,22H,11-12,17H2,1-4H3/b19-13-/t22-/m1/s1.
What are the key properties of methyl 3-[(Z)-[(4S)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohex-2-en-1-ylidene]methyl]benzoate?
methyl 3-[(Z)-[(4S)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohex-2-en-1-ylidene]methyl]benzoate has a molecular weight of 391.51 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(Z)-[(4S)-4-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohex-2-en-1-ylidene]methyl]benzoate is sourced from PubChem (CID 10200480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).