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Methallenestril

C18H22O3 — CID 10599

💊View drug profile → methallenestril

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-(6-methoxynaphthalen-2-yl)-2,2-dimethylpentanoic acid
SMILESCCC(c1ccc2cc(OC)ccc2c1)C(C)(C)C(=O)O
InChIInChI=1S/C18H22O3/c1-5-16(18(2,3)17(19)20)14-7-6-13-11-15(21-4)9-8-12(13)10-14/h6-11,16H,5H2,1-4H3,(H,19,20)
InChIKeyKHLJKRBMZVNZOC-UHFFFAOYSA-N
MW286.37 g/mol
LogP4.45
Rot. Bonds5

About Methallenestril

Methallenestril (PubChem CID 10599) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is 3-(6-methoxynaphthalen-2-yl)-2,2-dimethylpentanoic acid.

Molecular Properties

Compound NameMethallenestril
PubChem CID10599
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name3-(6-methoxynaphthalen-2-yl)-2,2-dimethylpentanoic acid
SMILESCCC(c1ccc2cc(OC)ccc2c1)C(C)(C)C(=O)O
InChIInChI=1S/C18H22O3/c1-5-16(18(2,3)17(19)20)14-7-6-13-11-15(21-4)9-8-12(13)10-14/h6-11,16H,5H2,1-4H3,(H,19,20)
InChIKeyKHLJKRBMZVNZOC-UHFFFAOYSA-N
XLogP4.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 3-(6-methoxynaphthalen-2-yl)-2,2-dimethylpentanoate
CID 21354872
2-ethyl-2-hydroxy-3-(6-methoxynaphthalen-2-yl)butanoic acid
CID 79304708
(3R)-3-(3-methoxyphenyl)-2,2-dimethylhexanedioic acid
CID 7056874
4-(6-methoxynaphthalen-2-yl)pentanoic acid
CID 113306207
1,1-diethoxyethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 141165174
butan-2-yl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 10016853
3-ethoxy-2-(6-methoxynaphthalen-2-yl)-3-oxopropanoic acid
CID 139774449
propyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 102378352
butyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 54393649
(2S)-2-(6-methoxynaphthalen-2-yl)-N-(2-methylbutan-2-yl)propanamide
CID 54790218
1-(6-methoxynaphthalen-2-yl)propan-1-amine
CID 57010651
potassium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 174215246

Frequently Asked Questions

What is the IUPAC name of Methallenestril?
The IUPAC name of Methallenestril (CID 10599) is 3-(6-methoxynaphthalen-2-yl)-2,2-dimethylpentanoic acid.
What is the SMILES notation for Methallenestril?
The canonical SMILES for Methallenestril is CCC(c1ccc2cc(OC)ccc2c1)C(C)(C)C(=O)O.
What is the InChIKey of Methallenestril?
The InChIKey is KHLJKRBMZVNZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O3/c1-5-16(18(2,3)17(19)20)14-7-6-13-11-15(21-4)9-8-12(13)10-14/h6-11,16H,5H2,1-4H3,(H,19,20).
What are the key properties of Methallenestril?
Methallenestril has a molecular weight of 286.37 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for Methallenestril is sourced from PubChem (CID 10599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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