1-[4-[(1R,2R,3S,4S)-3-(4-methoxybenzoyl)-2-bicyclo[2.2.1]heptanyl]phenyl]ethanone

C23H24O3 — CID 101136009

IUPAC1-[4-[(1R,2R,3S,4S)-3-(4-methoxybenzoyl)-2-bicyclo[2.2.1]heptanyl]phenyl]ethanone
SMILESCOc1ccc(C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2c2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C23H24O3/c1-14(24)15-3-5-16(6-4-15)21-18-7-8-19(13-18)22(21)23(25)17-9-11-20(26-2)12-10-17/h3-6,9-12,18-19,21-22H,7-8,13H2,1-2H3/t18-,19+,21-,22+/m1/s1
InChIKeyDIPUYGIJFAWVQF-KIZRIRGWSA-N
MW348.44 g/mol
LogP4.91
Rot. Bonds5

About 1-[4-[(1R,2R,3S,4S)-3-(4-methoxybenzoyl)-2-bicyclo[2.2.1]heptanyl]phenyl]ethanone

1-[4-[(1R,2R,3S,4S)-3-(4-methoxybenzoyl)-2-bicyclo[2.2.1]heptanyl]phenyl]ethanone (PubChem CID 101136009) has the molecular formula C23H24O3 and a molecular weight of 348.44 g/mol. Its IUPAC name is 1-[4-[(1R,2R,3S,4S)-3-(4-methoxybenzoyl)-2-bicyclo[2.2.1]heptanyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(1R,2R,3S,4S)-3-(4-methoxybenzoyl)-2-bicyclo[2.2.1]heptanyl]phenyl]ethanone
PubChem CID101136009
Molecular FormulaC23H24O3
Molecular Weight348.44 g/mol
Exact Mass348.17
IUPAC Name1-[4-[(1R,2R,3S,4S)-3-(4-methoxybenzoyl)-2-bicyclo[2.2.1]heptanyl]phenyl]ethanone
SMILESCOc1ccc(C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2c2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C23H24O3/c1-14(24)15-3-5-16(6-4-15)21-18-7-8-19(13-18)22(21)23(25)17-9-11-20(26-2)12-10-17/h3-6,9-12,18-19,21-22H,7-8,13H2,1-2H3/t18-,19+,21-,22+/m1/s1
InChIKeyDIPUYGIJFAWVQF-KIZRIRGWSA-N
XLogP4.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-[(1R,2R,3S,4S)-3-(4-methoxybenzoyl)-2-bicyclo[2.2.1]heptanyl]phenyl]ethanone with MolForge

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Related Compounds

(4-methoxyphenyl)-[(1S,2R,3S,4R)-3-(4-nitrophenyl)-2-bicyclo[2.2.1]heptanyl]methanone
CID 101136006
1-(4-methoxyphenyl)ethanone;hydrochloride
CID 23164565
(1S,2R,3S,4R)-3-(4-acetylphenyl)bicyclo[2.2.1]heptane-2-carbonitrile
CID 102467610
1-[(1S,2R,3R,4R)-3-(4-methoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 24767377
3-(4-methoxyphenyl)-N-quinolin-8-ylbicyclo[2.2.1]heptane-2-carboxamide
CID 135023836
(3-methoxyphenyl)-(3-tricyclo[3.2.1.02,4]octanyl)methanone
CID 114097286
[(1R,2R,3R,4S)-3-(3-methoxyphenyl)-2-bicyclo[2.2.1]heptanyl]-pyridin-2-ylmethanone
CID 46187280
(4-methoxyphenyl)-[3-(4-methylphenyl)oxiran-2-yl]methanone
CID 14784200
1-[4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]sulfonylphenyl]ethanone
CID 4844704
[(2R,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-(4-methylphenyl)methanone
CID 2421215
[(2S,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-phenylmethanone
CID 765186
1-[4-(6-methoxynaphthalen-2-yl)phenyl]ethanone;1-(4-methoxyphenyl)ethanone
CID 91415101

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1R,2R,3S,4S)-3-(4-methoxybenzoyl)-2-bicyclo[2.2.1]heptanyl]phenyl]ethanone?
The IUPAC name of 1-[4-[(1R,2R,3S,4S)-3-(4-methoxybenzoyl)-2-bicyclo[2.2.1]heptanyl]phenyl]ethanone (CID 101136009) is 1-[4-[(1R,2R,3S,4S)-3-(4-methoxybenzoyl)-2-bicyclo[2.2.1]heptanyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(1R,2R,3S,4S)-3-(4-methoxybenzoyl)-2-bicyclo[2.2.1]heptanyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[(1R,2R,3S,4S)-3-(4-methoxybenzoyl)-2-bicyclo[2.2.1]heptanyl]phenyl]ethanone is COc1ccc(C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2c2ccc(C(C)=O)cc2)cc1.
What is the InChIKey of 1-[4-[(1R,2R,3S,4S)-3-(4-methoxybenzoyl)-2-bicyclo[2.2.1]heptanyl]phenyl]ethanone?
The InChIKey is DIPUYGIJFAWVQF-KIZRIRGWSA-N. The full InChI is InChI=1S/C23H24O3/c1-14(24)15-3-5-16(6-4-15)21-18-7-8-19(13-18)22(21)23(25)17-9-11-20(26-2)12-10-17/h3-6,9-12,18-19,21-22H,7-8,13H2,1-2H3/t18-,19+,21-,22+/m1/s1.
What are the key properties of 1-[4-[(1R,2R,3S,4S)-3-(4-methoxybenzoyl)-2-bicyclo[2.2.1]heptanyl]phenyl]ethanone?
1-[4-[(1R,2R,3S,4S)-3-(4-methoxybenzoyl)-2-bicyclo[2.2.1]heptanyl]phenyl]ethanone has a molecular weight of 348.44 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1R,2R,3S,4S)-3-(4-methoxybenzoyl)-2-bicyclo[2.2.1]heptanyl]phenyl]ethanone is sourced from PubChem (CID 101136009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).