(2S)-2-[(S)-cyclopropyl-(4-methylphenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one

C21H22O — CID 11761708

IUPAC(2S)-2-[(S)-cyclopropyl-(4-methylphenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESCc1ccc([C@@H](C2CC2)[C@@H]2CCc3ccccc3C2=O)cc1
InChIInChI=1S/C21H22O/c1-14-6-8-16(9-7-14)20(17-10-11-17)19-13-12-15-4-2-3-5-18(15)21(19)22/h2-9,17,19-20H,10-13H2,1H3/t19-,20-/m0/s1
InChIKeyBGPSHSDIZIIAKM-PMACEKPBSA-N
MW290.41 g/mol
LogP4.93
Rot. Bonds3

About (2S)-2-[(S)-cyclopropyl-(4-methylphenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one

(2S)-2-[(S)-cyclopropyl-(4-methylphenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 11761708) has the molecular formula C21H22O and a molecular weight of 290.41 g/mol. Its IUPAC name is (2S)-2-[(S)-cyclopropyl-(4-methylphenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name(2S)-2-[(S)-cyclopropyl-(4-methylphenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID11761708
Molecular FormulaC21H22O
Molecular Weight290.41 g/mol
Exact Mass290.17
IUPAC Name(2S)-2-[(S)-cyclopropyl-(4-methylphenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESCc1ccc([C@@H](C2CC2)[C@@H]2CCc3ccccc3C2=O)cc1
InChIInChI=1S/C21H22O/c1-14-6-8-16(9-7-14)20(17-10-11-17)19-13-12-15-4-2-3-5-18(15)21(19)22/h2-9,17,19-20H,10-13H2,1H3/t19-,20-/m0/s1
InChIKeyBGPSHSDIZIIAKM-PMACEKPBSA-N
XLogP4.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(1S)-1-hydroxyethyl]-3,4-dihydro-2H-naphthalen-1-one
CID 100977502
2-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-3,4-dihydro-2H-naphthalen-1-one
CID 10042466
(2R)-2-[(R)-benzylsulfanyl-(4-methoxyphenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one
CID 66559400
(2R)-2-(2-methylpropyl)-3,4-dihydro-2H-naphthalen-1-one
CID 14921451
2-(propan-2-ylamino)-3,4-dihydro-2H-naphthalen-1-one
CID 84620035
2-[1-(4-methoxyphenyl)-4,4-dimethyl-3-oxopentyl]-3,4-dihydro-2H-naphthalen-1-one
CID 3454833
(2R)-1-oxo-3,4-dihydro-2H-naphthalene-2-carbaldehyde
CID 98051177
2-[(2-methoxy-5-methylphenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one
CID 62161493
1-methyl-4-[[4-[(4-methylphenyl)-phenylmethyl]cyclohexyl]-phenylmethyl]benzene
CID 169434588
N-[cyclopropyl-(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 43768434
2-(2-oxocyclobutyl)-3,4-dihydro-2H-naphthalen-1-one
CID 13419689
2-(2-methylpropylsulfanyl)-3,4-dihydro-2H-naphthalen-1-one
CID 118198306

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(S)-cyclopropyl-(4-methylphenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of (2S)-2-[(S)-cyclopropyl-(4-methylphenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one (CID 11761708) is (2S)-2-[(S)-cyclopropyl-(4-methylphenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for (2S)-2-[(S)-cyclopropyl-(4-methylphenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for (2S)-2-[(S)-cyclopropyl-(4-methylphenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one is Cc1ccc([C@@H](C2CC2)[C@@H]2CCc3ccccc3C2=O)cc1.
What is the InChIKey of (2S)-2-[(S)-cyclopropyl-(4-methylphenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is BGPSHSDIZIIAKM-PMACEKPBSA-N. The full InChI is InChI=1S/C21H22O/c1-14-6-8-16(9-7-14)20(17-10-11-17)19-13-12-15-4-2-3-5-18(15)21(19)22/h2-9,17,19-20H,10-13H2,1H3/t19-,20-/m0/s1.
What are the key properties of (2S)-2-[(S)-cyclopropyl-(4-methylphenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one?
(2S)-2-[(S)-cyclopropyl-(4-methylphenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 290.41 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(S)-cyclopropyl-(4-methylphenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 11761708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).