3-ethyl-7-(2-hydroxynaphthalen-1-yl)-7-phenylheptanoic acid

C25H28O3 — CID 54399846

IUPAC3-ethyl-7-(2-hydroxynaphthalen-1-yl)-7-phenylheptanoic acid
SMILESCCC(CCCC(c1ccccc1)c1c(O)ccc2ccccc12)CC(=O)O
InChIInChI=1S/C25H28O3/c1-2-18(17-24(27)28)9-8-14-22(19-10-4-3-5-11-19)25-21-13-7-6-12-20(21)15-16-23(25)26/h3-7,10-13,15-16,18,22,26H,2,8-9,14,17H2,1H3,(H,27,28)
InChIKeyVMPXCABDSSAIMS-UHFFFAOYSA-N
MW376.50 g/mol
LogP6.35
Rot. Bonds9

About 3-ethyl-7-(2-hydroxynaphthalen-1-yl)-7-phenylheptanoic acid

3-ethyl-7-(2-hydroxynaphthalen-1-yl)-7-phenylheptanoic acid (PubChem CID 54399846) has the molecular formula C25H28O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is 3-ethyl-7-(2-hydroxynaphthalen-1-yl)-7-phenylheptanoic acid.

Molecular Properties

Compound Name3-ethyl-7-(2-hydroxynaphthalen-1-yl)-7-phenylheptanoic acid
PubChem CID54399846
Molecular FormulaC25H28O3
Molecular Weight376.50 g/mol
Exact Mass376.20
IUPAC Name3-ethyl-7-(2-hydroxynaphthalen-1-yl)-7-phenylheptanoic acid
SMILESCCC(CCCC(c1ccccc1)c1c(O)ccc2ccccc12)CC(=O)O
InChIInChI=1S/C25H28O3/c1-2-18(17-24(27)28)9-8-14-22(19-10-4-3-5-11-19)25-21-13-7-6-12-20(21)15-16-23(25)26/h3-7,10-13,15-16,18,22,26H,2,8-9,14,17H2,1H3,(H,27,28)
InChIKeyVMPXCABDSSAIMS-UHFFFAOYSA-N
XLogP6.35
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.50
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol;bis((3S)-3-[[[(1S)-1-phenylethyl]amino]methyl]hexanoic acid);sulfane
CID 161203732
1-[(1S)-1-aminopropyl]naphthalen-2-ol
CID 93030603
1-[(R)-amino(phenyl)methyl]naphthalen-2-ol
CID 6935961
(3S)-3-[[[(1S)-1-phenylethyl]amino]methyl]pentanoic acid
CID 66666559
N-tert-butyl-2-(2-hydroxynaphthalen-1-yl)-2-phenylacetamide
CID 154088304
2,2,2-trifluoro-N-[(S)-(2-hydroxynaphthalen-1-yl)-phenylmethyl]acetamide
CID 721381
3-[(quinolin-2-ylamino)methyl]pentanoic acid
CID 81067138
3-amino-3-(2-hydroxynaphthalen-1-yl)propanamide
CID 170875681
N-[(R)-[4-(dimethylamino)phenyl]-(2-hydroxynaphthalen-1-yl)methyl]propanamide
CID 877494
N-[(4-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]butanamide
CID 2876947
N-[(R)-(4-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]acetamide
CID 767503
1-[(1S)-1-hydroxyethyl]naphthalen-2-ol
CID 95420538

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-(2-hydroxynaphthalen-1-yl)-7-phenylheptanoic acid?
The IUPAC name of 3-ethyl-7-(2-hydroxynaphthalen-1-yl)-7-phenylheptanoic acid (CID 54399846) is 3-ethyl-7-(2-hydroxynaphthalen-1-yl)-7-phenylheptanoic acid.
What is the SMILES notation for 3-ethyl-7-(2-hydroxynaphthalen-1-yl)-7-phenylheptanoic acid?
The canonical SMILES for 3-ethyl-7-(2-hydroxynaphthalen-1-yl)-7-phenylheptanoic acid is CCC(CCCC(c1ccccc1)c1c(O)ccc2ccccc12)CC(=O)O.
What is the InChIKey of 3-ethyl-7-(2-hydroxynaphthalen-1-yl)-7-phenylheptanoic acid?
The InChIKey is VMPXCABDSSAIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O3/c1-2-18(17-24(27)28)9-8-14-22(19-10-4-3-5-11-19)25-21-13-7-6-12-20(21)15-16-23(25)26/h3-7,10-13,15-16,18,22,26H,2,8-9,14,17H2,1H3,(H,27,28).
What are the key properties of 3-ethyl-7-(2-hydroxynaphthalen-1-yl)-7-phenylheptanoic acid?
3-ethyl-7-(2-hydroxynaphthalen-1-yl)-7-phenylheptanoic acid has a molecular weight of 376.50 g/mol, XLogP of 6.35, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-(2-hydroxynaphthalen-1-yl)-7-phenylheptanoic acid is sourced from PubChem (CID 54399846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).