(3R)-3-chloro-1-(2,4,6,7-tetramethyl-5-phenylmethoxy-1-benzofuran-3-yl)piperidine

C24H28ClNO2 — CID 10692226

IUPAC(3R)-3-chloro-1-(2,4,6,7-tetramethyl-5-phenylmethoxy-1-benzofuran-3-yl)piperidine
SMILESCc1oc2c(C)c(C)c(OCc3ccccc3)c(C)c2c1N1CCC[C@@H](Cl)C1
InChIInChI=1S/C24H28ClNO2/c1-15-16(2)24-21(17(3)23(15)27-14-19-9-6-5-7-10-19)22(18(4)28-24)26-12-8-11-20(25)13-26/h5-7,9-10,20H,8,11-14H2,1-4H3/t20-/m1/s1
InChIKeySYBFJSJPZWIQAK-HXUWFJFHSA-N
MW397.95 g/mol
LogP6.45
Rot. Bonds4

About (3R)-3-chloro-1-(2,4,6,7-tetramethyl-5-phenylmethoxy-1-benzofuran-3-yl)piperidine

(3R)-3-chloro-1-(2,4,6,7-tetramethyl-5-phenylmethoxy-1-benzofuran-3-yl)piperidine (PubChem CID 10692226) has the molecular formula C24H28ClNO2 and a molecular weight of 397.95 g/mol. Its IUPAC name is (3R)-3-chloro-1-(2,4,6,7-tetramethyl-5-phenylmethoxy-1-benzofuran-3-yl)piperidine.

Molecular Properties

Compound Name(3R)-3-chloro-1-(2,4,6,7-tetramethyl-5-phenylmethoxy-1-benzofuran-3-yl)piperidine
PubChem CID10692226
Molecular FormulaC24H28ClNO2
Molecular Weight397.95 g/mol
Exact Mass397.18
IUPAC Name(3R)-3-chloro-1-(2,4,6,7-tetramethyl-5-phenylmethoxy-1-benzofuran-3-yl)piperidine
SMILESCc1oc2c(C)c(C)c(OCc3ccccc3)c(C)c2c1N1CCC[C@@H](Cl)C1
InChIInChI=1S/C24H28ClNO2/c1-15-16(2)24-21(17(3)23(15)27-14-19-9-6-5-7-10-19)22(18(4)28-24)26-12-8-11-20(25)13-26/h5-7,9-10,20H,8,11-14H2,1-4H3/t20-/m1/s1
InChIKeySYBFJSJPZWIQAK-HXUWFJFHSA-N
XLogP6.45
TPSA25.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.95
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[[4-[[(2S)-1-[(2,4,6,7-tetramethyl-5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 57139337
sodium;hydride;5-[[4-[[(2S)-1-[(2,4,6,7-tetramethyl-5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 173232615
1-(2-chloro-4-ethyl-6-fluoro-5-methyl-3-phenylmethoxyphenyl)pyrrolidine
CID 90813390
(2S)-2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydro-2H-chromene
CID 70422364
1-[1-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 4264980
(3S)-3-chloro-1-(2-phenylethenyl)piperidine
CID 174317120
2,3,5,6-tetramethyl-4-phenylmethoxybenzaldehyde
CID 71408995
4-methoxycarbonyl-2-methyl-3-phenylmethoxybenzoic acid
CID 90164151
4-[2,4,5-trimethyl-3,6-bis(phenylmethoxy)phenyl]butan-2-one
CID 54428047
2-chloro-4-ethyl-6-hydroxy-3-methyl-5-phenylmethoxybenzoic acid
CID 141171152
2,4,5-trimethyl-3,6-bis(phenylmethoxy)benzaldehyde
CID 86653777
1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 119355480

Frequently Asked Questions

What is the IUPAC name of (3R)-3-chloro-1-(2,4,6,7-tetramethyl-5-phenylmethoxy-1-benzofuran-3-yl)piperidine?
The IUPAC name of (3R)-3-chloro-1-(2,4,6,7-tetramethyl-5-phenylmethoxy-1-benzofuran-3-yl)piperidine (CID 10692226) is (3R)-3-chloro-1-(2,4,6,7-tetramethyl-5-phenylmethoxy-1-benzofuran-3-yl)piperidine.
What is the SMILES notation for (3R)-3-chloro-1-(2,4,6,7-tetramethyl-5-phenylmethoxy-1-benzofuran-3-yl)piperidine?
The canonical SMILES for (3R)-3-chloro-1-(2,4,6,7-tetramethyl-5-phenylmethoxy-1-benzofuran-3-yl)piperidine is Cc1oc2c(C)c(C)c(OCc3ccccc3)c(C)c2c1N1CCC[C@@H](Cl)C1.
What is the InChIKey of (3R)-3-chloro-1-(2,4,6,7-tetramethyl-5-phenylmethoxy-1-benzofuran-3-yl)piperidine?
The InChIKey is SYBFJSJPZWIQAK-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H28ClNO2/c1-15-16(2)24-21(17(3)23(15)27-14-19-9-6-5-7-10-19)22(18(4)28-24)26-12-8-11-20(25)13-26/h5-7,9-10,20H,8,11-14H2,1-4H3/t20-/m1/s1.
What are the key properties of (3R)-3-chloro-1-(2,4,6,7-tetramethyl-5-phenylmethoxy-1-benzofuran-3-yl)piperidine?
(3R)-3-chloro-1-(2,4,6,7-tetramethyl-5-phenylmethoxy-1-benzofuran-3-yl)piperidine has a molecular weight of 397.95 g/mol, XLogP of 6.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-chloro-1-(2,4,6,7-tetramethyl-5-phenylmethoxy-1-benzofuran-3-yl)piperidine is sourced from PubChem (CID 10692226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).