2-[6-[2-(4-methoxyphenyl)ethenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid

C21H22O3 — CID 69177503

IUPAC2-[6-[2-(4-methoxyphenyl)ethenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
SMILESCOc1ccc(C=Cc2ccc3c(c2)CCCC3CC(=O)O)cc1
InChIInChI=1S/C21H22O3/c1-24-19-10-7-15(8-11-19)5-6-16-9-12-20-17(13-16)3-2-4-18(20)14-21(22)23/h5-13,18H,2-4,14H2,1H3,(H,22,23)
InChIKeyZARSXVGZNFHDAA-UHFFFAOYSA-N
MW322.40 g/mol
LogP4.76
Rot. Bonds5

About 2-[6-[2-(4-methoxyphenyl)ethenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid

2-[6-[2-(4-methoxyphenyl)ethenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid (PubChem CID 69177503) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is 2-[6-[2-(4-methoxyphenyl)ethenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[2-(4-methoxyphenyl)ethenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
PubChem CID69177503
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Name2-[6-[2-(4-methoxyphenyl)ethenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
SMILESCOc1ccc(C=Cc2ccc3c(c2)CCCC3CC(=O)O)cc1
InChIInChI=1S/C21H22O3/c1-24-19-10-7-15(8-11-19)5-6-16-9-12-20-17(13-16)3-2-4-18(20)14-21(22)23/h5-13,18H,2-4,14H2,1H3,(H,22,23)
InChIKeyZARSXVGZNFHDAA-UHFFFAOYSA-N
XLogP4.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(4-methoxyphenyl)ethenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid?
The IUPAC name of 2-[6-[2-(4-methoxyphenyl)ethenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid (CID 69177503) is 2-[6-[2-(4-methoxyphenyl)ethenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid.
What is the SMILES notation for 2-[6-[2-(4-methoxyphenyl)ethenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid?
The canonical SMILES for 2-[6-[2-(4-methoxyphenyl)ethenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid is COc1ccc(C=Cc2ccc3c(c2)CCCC3CC(=O)O)cc1.
What is the InChIKey of 2-[6-[2-(4-methoxyphenyl)ethenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid?
The InChIKey is ZARSXVGZNFHDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O3/c1-24-19-10-7-15(8-11-19)5-6-16-9-12-20-17(13-16)3-2-4-18(20)14-21(22)23/h5-13,18H,2-4,14H2,1H3,(H,22,23).
What are the key properties of 2-[6-[2-(4-methoxyphenyl)ethenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid?
2-[6-[2-(4-methoxyphenyl)ethenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid has a molecular weight of 322.40 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-(4-methoxyphenyl)ethenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid is sourced from PubChem (CID 69177503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).