[(1R,2S,3S,4R)-3-benzoyloxy-4-ethoxy-1,4-dimethyl-1-(2-methylphenyl)-2,3-dihydronaphthalen-2-yl] benzoate

C35H34O5 — CID 174180437

IUPAC[(1R,2S,3S,4R)-3-benzoyloxy-4-ethoxy-1,4-dimethyl-1-(2-methylphenyl)-2,3-dihydronaphthalen-2-yl] benzoate
SMILESCCO[C@]1(C)c2ccccc2[C@@](C)(c2ccccc2C)C(OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C35H34O5/c1-5-38-35(4)29-23-15-14-22-28(29)34(3,27-21-13-12-16-24(27)2)30(39-32(36)25-17-8-6-9-18-25)31(35)40-33(37)26-19-10-7-11-20-26/h6-23,30-31H,5H2,1-4H3/t30?,31-,34+,35+/m0/s1
InChIKeyBKHILQXQYGOSAD-BPYYTQQISA-N
MW534.65 g/mol
LogP7.02
Rot. Bonds7

About [(1R,2S,3S,4R)-3-benzoyloxy-4-ethoxy-1,4-dimethyl-1-(2-methylphenyl)-2,3-dihydronaphthalen-2-yl] benzoate

[(1R,2S,3S,4R)-3-benzoyloxy-4-ethoxy-1,4-dimethyl-1-(2-methylphenyl)-2,3-dihydronaphthalen-2-yl] benzoate (PubChem CID 174180437) has the molecular formula C35H34O5 and a molecular weight of 534.65 g/mol. Its IUPAC name is [(1R,2S,3S,4R)-3-benzoyloxy-4-ethoxy-1,4-dimethyl-1-(2-methylphenyl)-2,3-dihydronaphthalen-2-yl] benzoate.

Molecular Properties

Compound Name[(1R,2S,3S,4R)-3-benzoyloxy-4-ethoxy-1,4-dimethyl-1-(2-methylphenyl)-2,3-dihydronaphthalen-2-yl] benzoate
PubChem CID174180437
Molecular FormulaC35H34O5
Molecular Weight534.65 g/mol
Exact Mass534.24
IUPAC Name[(1R,2S,3S,4R)-3-benzoyloxy-4-ethoxy-1,4-dimethyl-1-(2-methylphenyl)-2,3-dihydronaphthalen-2-yl] benzoate
SMILESCCO[C@]1(C)c2ccccc2[C@@](C)(c2ccccc2C)C(OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C35H34O5/c1-5-38-35(4)29-23-15-14-22-28(29)34(3,27-21-13-12-16-24(27)2)30(39-32(36)25-17-8-6-9-18-25)31(35)40-33(37)26-19-10-7-11-20-26/h6-23,30-31H,5H2,1-4H3/t30?,31-,34+,35+/m0/s1
InChIKeyBKHILQXQYGOSAD-BPYYTQQISA-N
XLogP7.02
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.65
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R,2S,3S,4R)-3-benzoyloxy-4-ethoxy-1,4-dimethyl-1-(2-methylphenyl)-2,3-dihydronaphthalen-2-yl] 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

[16-(4-butylbenzoyl)oxy-8-methoxy-1-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] 4-butylbenzoate
CID 174194407
[(15R,16S)-16-benzoyloxy-8-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] benzoate
CID 170936691
ethyl benzoate;phthalic acid
CID 159584831
4-ethoxy-4-(2-methylphenyl)cyclohexa-2,5-diene-1-carboxylic acid
CID 22307876
CID 158970570
CID 158970570
[(2S,4S)-7-benzoyloxy-2-ethyl-1,4-dimethyl-3-oxabicyclo[4.1.0]heptan-5-yl] benzoate
CID 163635230
[(E)-2-benzoyloxy-1,2-bis(2-methylphenyl)ethenyl] benzoate
CID 134263023
[(2R,3R,4R,5R)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl] 2-methylbenzoate
CID 67432504
ethyl benzoate;toluene
CID 23150750
chloroethane;ethyl benzoate
CID 91175503
(3-methoxy-2,2,4,4-tetramethylcyclobutyl) benzoate
CID 118321450
[(5S,6R,7R,9S)-5,9-dimethoxy-8-methyl-6-(4-methylbenzoyl)oxy-5-(2-methylphenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl] 4-methylbenzoate
CID 166989093

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,4R)-3-benzoyloxy-4-ethoxy-1,4-dimethyl-1-(2-methylphenyl)-2,3-dihydronaphthalen-2-yl] benzoate?
The IUPAC name of [(1R,2S,3S,4R)-3-benzoyloxy-4-ethoxy-1,4-dimethyl-1-(2-methylphenyl)-2,3-dihydronaphthalen-2-yl] benzoate (CID 174180437) is [(1R,2S,3S,4R)-3-benzoyloxy-4-ethoxy-1,4-dimethyl-1-(2-methylphenyl)-2,3-dihydronaphthalen-2-yl] benzoate.
What is the SMILES notation for [(1R,2S,3S,4R)-3-benzoyloxy-4-ethoxy-1,4-dimethyl-1-(2-methylphenyl)-2,3-dihydronaphthalen-2-yl] benzoate?
The canonical SMILES for [(1R,2S,3S,4R)-3-benzoyloxy-4-ethoxy-1,4-dimethyl-1-(2-methylphenyl)-2,3-dihydronaphthalen-2-yl] benzoate is CCO[C@]1(C)c2ccccc2[C@@](C)(c2ccccc2C)C(OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(1R,2S,3S,4R)-3-benzoyloxy-4-ethoxy-1,4-dimethyl-1-(2-methylphenyl)-2,3-dihydronaphthalen-2-yl] benzoate?
The InChIKey is BKHILQXQYGOSAD-BPYYTQQISA-N. The full InChI is InChI=1S/C35H34O5/c1-5-38-35(4)29-23-15-14-22-28(29)34(3,27-21-13-12-16-24(27)2)30(39-32(36)25-17-8-6-9-18-25)31(35)40-33(37)26-19-10-7-11-20-26/h6-23,30-31H,5H2,1-4H3/t30?,31-,34+,35+/m0/s1.
What are the key properties of [(1R,2S,3S,4R)-3-benzoyloxy-4-ethoxy-1,4-dimethyl-1-(2-methylphenyl)-2,3-dihydronaphthalen-2-yl] benzoate?
[(1R,2S,3S,4R)-3-benzoyloxy-4-ethoxy-1,4-dimethyl-1-(2-methylphenyl)-2,3-dihydronaphthalen-2-yl] benzoate has a molecular weight of 534.65 g/mol, XLogP of 7.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,4R)-3-benzoyloxy-4-ethoxy-1,4-dimethyl-1-(2-methylphenyl)-2,3-dihydronaphthalen-2-yl] benzoate is sourced from PubChem (CID 174180437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).