2-methyl-5-[3-[(2S)-2-naphthalen-1-ylpropyl]-1,2,3,4-tetrahydronaphthalen-1-yl]benzoic acid

C31H30O2 — CID 160821389

IUPAC2-methyl-5-[3-[(2S)-2-naphthalen-1-ylpropyl]-1,2,3,4-tetrahydronaphthalen-1-yl]benzoic acid
SMILESCc1ccc(C2CC(C[C@H](C)c3cccc4ccccc34)Cc3ccccc32)cc1C(=O)O
InChIInChI=1S/C31H30O2/c1-20-14-15-25(19-29(20)31(32)33)30-18-22(17-24-9-4-6-12-28(24)30)16-21(2)26-13-7-10-23-8-3-5-11-27(23)26/h3-15,19,21-22,30H,16-18H2,1-2H3,(H,32,33)/t21-,22?,30?/m0/s1
InChIKeySFPDNHPIWQYODK-RNJZSDAESA-N
MW434.58 g/mol
LogP7.73
Rot. Bonds5

About 2-methyl-5-[3-[(2S)-2-naphthalen-1-ylpropyl]-1,2,3,4-tetrahydronaphthalen-1-yl]benzoic acid

2-methyl-5-[3-[(2S)-2-naphthalen-1-ylpropyl]-1,2,3,4-tetrahydronaphthalen-1-yl]benzoic acid (PubChem CID 160821389) has the molecular formula C31H30O2 and a molecular weight of 434.58 g/mol. Its IUPAC name is 2-methyl-5-[3-[(2S)-2-naphthalen-1-ylpropyl]-1,2,3,4-tetrahydronaphthalen-1-yl]benzoic acid.

Molecular Properties

Compound Name2-methyl-5-[3-[(2S)-2-naphthalen-1-ylpropyl]-1,2,3,4-tetrahydronaphthalen-1-yl]benzoic acid
PubChem CID160821389
Molecular FormulaC31H30O2
Molecular Weight434.58 g/mol
Exact Mass434.22
IUPAC Name2-methyl-5-[3-[(2S)-2-naphthalen-1-ylpropyl]-1,2,3,4-tetrahydronaphthalen-1-yl]benzoic acid
SMILESCc1ccc(C2CC(C[C@H](C)c3cccc4ccccc34)Cc3ccccc32)cc1C(=O)O
InChIInChI=1S/C31H30O2/c1-20-14-15-25(19-29(20)31(32)33)30-18-22(17-24-9-4-6-12-28(24)30)16-21(2)26-13-7-10-23-8-3-5-11-27(23)26/h3-15,19,21-22,30H,16-18H2,1-2H3,(H,32,33)/t21-,22?,30?/m0/s1
InChIKeySFPDNHPIWQYODK-RNJZSDAESA-N
XLogP7.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2,3-dimethyl-5-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]benzoic acid;hydrochloride
CID 73295668
2-methyl-5-[(2R,4S)-2-[(N-[(1R)-1-naphthalen-1-ylethyl]anilino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
CID 175810078
5-[3-[2-[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methylbenzoic acid;hydrochloride
CID 73296010
methyl 5-[3-[2-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methylbenzoate
CID 144582183
2-fluoro-5-[(2R,4S)-2-[2-(1-naphthalen-1-ylethylamino)ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride
CID 138677341
2-fluoro-4-[(2R,4S)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride
CID 138677327
2-[[2-methyl-5-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoyl]amino]acetic acid;hydrochloride
CID 71730219
2-fluoro-3-[3-[1-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]benzoic acid;hydrochloride
CID 118324851
2-fluoro-3-methyl-5-[(2S,4R)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
CID 126683852
2-fluoro-3-methyl-5-[(2R,4R)-2-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
CID 126683845
5-[(2R,4S)-2-[2-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoic acid
CID 71731896
2-[3-[3-[(2S)-2-naphthalen-1-ylpropyl]cyclopentyl]phenyl]acetic acid
CID 147632875

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[3-[(2S)-2-naphthalen-1-ylpropyl]-1,2,3,4-tetrahydronaphthalen-1-yl]benzoic acid?
The IUPAC name of 2-methyl-5-[3-[(2S)-2-naphthalen-1-ylpropyl]-1,2,3,4-tetrahydronaphthalen-1-yl]benzoic acid (CID 160821389) is 2-methyl-5-[3-[(2S)-2-naphthalen-1-ylpropyl]-1,2,3,4-tetrahydronaphthalen-1-yl]benzoic acid.
What is the SMILES notation for 2-methyl-5-[3-[(2S)-2-naphthalen-1-ylpropyl]-1,2,3,4-tetrahydronaphthalen-1-yl]benzoic acid?
The canonical SMILES for 2-methyl-5-[3-[(2S)-2-naphthalen-1-ylpropyl]-1,2,3,4-tetrahydronaphthalen-1-yl]benzoic acid is Cc1ccc(C2CC(C[C@H](C)c3cccc4ccccc34)Cc3ccccc32)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[3-[(2S)-2-naphthalen-1-ylpropyl]-1,2,3,4-tetrahydronaphthalen-1-yl]benzoic acid?
The InChIKey is SFPDNHPIWQYODK-RNJZSDAESA-N. The full InChI is InChI=1S/C31H30O2/c1-20-14-15-25(19-29(20)31(32)33)30-18-22(17-24-9-4-6-12-28(24)30)16-21(2)26-13-7-10-23-8-3-5-11-27(23)26/h3-15,19,21-22,30H,16-18H2,1-2H3,(H,32,33)/t21-,22?,30?/m0/s1.
What are the key properties of 2-methyl-5-[3-[(2S)-2-naphthalen-1-ylpropyl]-1,2,3,4-tetrahydronaphthalen-1-yl]benzoic acid?
2-methyl-5-[3-[(2S)-2-naphthalen-1-ylpropyl]-1,2,3,4-tetrahydronaphthalen-1-yl]benzoic acid has a molecular weight of 434.58 g/mol, XLogP of 7.73, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[3-[(2S)-2-naphthalen-1-ylpropyl]-1,2,3,4-tetrahydronaphthalen-1-yl]benzoic acid is sourced from PubChem (CID 160821389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).