methyl (3R,4S)-4-hydroxy-2-methylidene-3-naphthalen-1-yl-4-phenylbutanoate

C22H20O3 — CID 164516866

IUPACmethyl (3R,4S)-4-hydroxy-2-methylidene-3-naphthalen-1-yl-4-phenylbutanoate
SMILESC=C(C(=O)OC)[C@@H](c1cccc2ccccc12)[C@H](O)c1ccccc1
InChIInChI=1S/C22H20O3/c1-15(22(24)25-2)20(21(23)17-10-4-3-5-11-17)19-14-8-12-16-9-6-7-13-18(16)19/h3-14,20-21,23H,1H2,2H3/t20-,21+/m0/s1
InChIKeyMYMDLOPCWJWCKG-LEWJYISDSA-N
MW332.40 g/mol
LogP4.39
Rot. Bonds5

About methyl (3R,4S)-4-hydroxy-2-methylidene-3-naphthalen-1-yl-4-phenylbutanoate

methyl (3R,4S)-4-hydroxy-2-methylidene-3-naphthalen-1-yl-4-phenylbutanoate (PubChem CID 164516866) has the molecular formula C22H20O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is methyl (3R,4S)-4-hydroxy-2-methylidene-3-naphthalen-1-yl-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl (3R,4S)-4-hydroxy-2-methylidene-3-naphthalen-1-yl-4-phenylbutanoate
PubChem CID164516866
Molecular FormulaC22H20O3
Molecular Weight332.40 g/mol
Exact Mass332.14
IUPAC Namemethyl (3R,4S)-4-hydroxy-2-methylidene-3-naphthalen-1-yl-4-phenylbutanoate
SMILESC=C(C(=O)OC)[C@@H](c1cccc2ccccc12)[C@H](O)c1ccccc1
InChIInChI=1S/C22H20O3/c1-15(22(24)25-2)20(21(23)17-10-4-3-5-11-17)19-14-8-12-16-9-6-7-13-18(16)19/h3-14,20-21,23H,1H2,2H3/t20-,21+/m0/s1
InChIKeyMYMDLOPCWJWCKG-LEWJYISDSA-N
XLogP4.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-benzhydrylprop-2-enoate
CID 67016942
methyl (2S,3S)-3-hydroxy-3-naphthalen-1-yl-2-phenylpropanoate
CID 10852177
methyl (3S,4R)-4-hydroxy-4-(4-isocyanophenyl)-2-methylidene-3-phenylbutanoate
CID 58957333
methyl 2-[(R)-[(3S)-3-hydroxy-1-[(1R)-1-naphthalen-1-ylethyl]-2-oxoazetidin-3-yl]-phenylmethyl]prop-2-enoate
CID 11796127
methyl 2-[(S)-[(3S)-3-hydroxy-1-[(1R)-1-naphthalen-1-ylethyl]-2-oxoazetidin-3-yl]-phenylmethyl]prop-2-enoate
CID 10740574
ethyl (3R,4S)-4-hydroxy-2-methylidene-3,4-diphenylbutanoate
CID 122190267
[3-hydroxy-1-(methylamino)-2-naphthalen-1-yl-3-phenylpropyl] carbamate
CID 69454429
methyl 4-hydroxy-2-methylidene-3-phenylbutanoate
CID 10632091
(1R,2S)-1-naphthalen-1-yl-2-phenylpropan-1-ol
CID 11161331
(1S,2S)-1,2-dinaphthalen-1-ylethane-1,2-diol
CID 10470897
methyl 4-[hydroxy(naphthalen-1-yl)methyl]benzoate
CID 46217309
1-O-methyl 5-O-[(1R)-1-naphthalen-1-ylethyl] (3S)-3-phenylpentanedioate
CID 100987751

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-4-hydroxy-2-methylidene-3-naphthalen-1-yl-4-phenylbutanoate?
The IUPAC name of methyl (3R,4S)-4-hydroxy-2-methylidene-3-naphthalen-1-yl-4-phenylbutanoate (CID 164516866) is methyl (3R,4S)-4-hydroxy-2-methylidene-3-naphthalen-1-yl-4-phenylbutanoate.
What is the SMILES notation for methyl (3R,4S)-4-hydroxy-2-methylidene-3-naphthalen-1-yl-4-phenylbutanoate?
The canonical SMILES for methyl (3R,4S)-4-hydroxy-2-methylidene-3-naphthalen-1-yl-4-phenylbutanoate is C=C(C(=O)OC)[C@@H](c1cccc2ccccc12)[C@H](O)c1ccccc1.
What is the InChIKey of methyl (3R,4S)-4-hydroxy-2-methylidene-3-naphthalen-1-yl-4-phenylbutanoate?
The InChIKey is MYMDLOPCWJWCKG-LEWJYISDSA-N. The full InChI is InChI=1S/C22H20O3/c1-15(22(24)25-2)20(21(23)17-10-4-3-5-11-17)19-14-8-12-16-9-6-7-13-18(16)19/h3-14,20-21,23H,1H2,2H3/t20-,21+/m0/s1.
What are the key properties of methyl (3R,4S)-4-hydroxy-2-methylidene-3-naphthalen-1-yl-4-phenylbutanoate?
methyl (3R,4S)-4-hydroxy-2-methylidene-3-naphthalen-1-yl-4-phenylbutanoate has a molecular weight of 332.40 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-4-hydroxy-2-methylidene-3-naphthalen-1-yl-4-phenylbutanoate is sourced from PubChem (CID 164516866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).