[(2S,3S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]-naphthalen-2-ylmethanone

C33H34O3 — CID 164679515

IUPAC[(2S,3S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]-naphthalen-2-ylmethanone
SMILESCC(C)(C)c1cc([C@H]2c3ccccc3O[C@@H]2C(=O)c2ccc3ccccc3c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C33H34O3/c1-32(2,3)25-18-23(19-26(30(25)35)33(4,5)6)28-24-13-9-10-14-27(24)36-31(28)29(34)22-16-15-20-11-7-8-12-21(20)17-22/h7-19,28,31,35H,1-6H3/t28-,31-/m0/s1
InChIKeyKROZCVRPUUAYQO-IZEXYCQBSA-N
MW478.63 g/mol
LogP7.92
Rot. Bonds3

About [(2S,3S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]-naphthalen-2-ylmethanone

[(2S,3S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]-naphthalen-2-ylmethanone (PubChem CID 164679515) has the molecular formula C33H34O3 and a molecular weight of 478.63 g/mol. Its IUPAC name is [(2S,3S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]-naphthalen-2-ylmethanone.

Molecular Properties

Compound Name[(2S,3S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]-naphthalen-2-ylmethanone
PubChem CID164679515
Molecular FormulaC33H34O3
Molecular Weight478.63 g/mol
Exact Mass478.25
IUPAC Name[(2S,3S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]-naphthalen-2-ylmethanone
SMILESCC(C)(C)c1cc([C@H]2c3ccccc3O[C@@H]2C(=O)c2ccc3ccccc3c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C33H34O3/c1-32(2,3)25-18-23(19-26(30(25)35)33(4,5)6)28-24-13-9-10-14-27(24)36-31(28)29(34)22-16-15-20-11-7-8-12-21(20)17-22/h7-19,28,31,35H,1-6H3/t28-,31-/m0/s1
InChIKeyKROZCVRPUUAYQO-IZEXYCQBSA-N
XLogP7.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.63
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2S,3S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]-naphthalen-2-ylmethanone 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

[(2R,3S)-3-[4-[(2S,3R)-3-(naphthalene-2-carbonyl)oxiran-2-yl]phenyl]oxiran-2-yl]-naphthalen-2-ylmethanone
CID 10766739
2,6-ditert-butyl-4-(9H-xanthen-9-yl)phenol
CID 139095938
naphthalen-2-yl-[(2R,3S)-3-phenyloxiran-2-yl]methanone
CID 10355976
N-tert-butyl-N-methylnaphthalene-2-carboxamide
CID 90337297
methyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methyl-4H-chromene-3-carboxylate
CID 177440750
(4-bromophenyl)-[(1R,2R)-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]methanone
CID 71485264
7-bicyclo[4.2.0]octa-1,3,5-trienyl(naphthalen-2-yl)methanone
CID 64982460
N-tert-butyl-N-(2,2-dimethylpropyl)naphthalene-2-carboxamide
CID 118528647
naphthalene-2-carboxylic acid
CID 175967775
(2S,3S)-3-(4-methoxyphenyl)-2-(naphthalene-2-carbonyl)-2,3-dihydrofuro[3,2-c]chromen-4-one
CID 139232605
2,6-ditert-butyl-4-[(7S)-6-phenyl-7H-benzo[c]xanthen-7-yl]phenol
CID 139095552
naphthalene-2-carboxylic acid;dihydrochloride
CID 70357946

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]-naphthalen-2-ylmethanone?
The IUPAC name of [(2S,3S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]-naphthalen-2-ylmethanone (CID 164679515) is [(2S,3S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]-naphthalen-2-ylmethanone.
What is the SMILES notation for [(2S,3S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]-naphthalen-2-ylmethanone?
The canonical SMILES for [(2S,3S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]-naphthalen-2-ylmethanone is CC(C)(C)c1cc([C@H]2c3ccccc3O[C@@H]2C(=O)c2ccc3ccccc3c2)cc(C(C)(C)C)c1O.
What is the InChIKey of [(2S,3S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]-naphthalen-2-ylmethanone?
The InChIKey is KROZCVRPUUAYQO-IZEXYCQBSA-N. The full InChI is InChI=1S/C33H34O3/c1-32(2,3)25-18-23(19-26(30(25)35)33(4,5)6)28-24-13-9-10-14-27(24)36-31(28)29(34)22-16-15-20-11-7-8-12-21(20)17-22/h7-19,28,31,35H,1-6H3/t28-,31-/m0/s1.
What are the key properties of [(2S,3S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]-naphthalen-2-ylmethanone?
[(2S,3S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]-naphthalen-2-ylmethanone has a molecular weight of 478.63 g/mol, XLogP of 7.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]-naphthalen-2-ylmethanone is sourced from PubChem (CID 164679515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).