2-[4-[3-ethyl-4-[3-(naphthalen-1-ylmethyl)phenyl]phenyl]-3-propan-2-ylphenoxy]acetic acid

C36H34O3 — CID 10097991

IUPAC2-[4-[3-ethyl-4-[3-(naphthalen-1-ylmethyl)phenyl]phenyl]-3-propan-2-ylphenoxy]acetic acid
SMILESCCc1cc(-c2ccc(OCC(=O)O)cc2C(C)C)ccc1-c1cccc(Cc2cccc3ccccc23)c1
InChIInChI=1S/C36H34O3/c1-4-26-21-30(34-18-16-31(39-23-36(37)38)22-35(34)24(2)3)15-17-33(26)29-12-7-9-25(20-29)19-28-13-8-11-27-10-5-6-14-32(27)28/h5-18,20-22,24H,4,19,23H2,1-3H3,(H,37,38)
InChIKeyFZNRRDYXYQYTOQ-UHFFFAOYSA-N
MW514.67 g/mol
LogP8.91
Rot. Bonds9

About 2-[4-[3-ethyl-4-[3-(naphthalen-1-ylmethyl)phenyl]phenyl]-3-propan-2-ylphenoxy]acetic acid

2-[4-[3-ethyl-4-[3-(naphthalen-1-ylmethyl)phenyl]phenyl]-3-propan-2-ylphenoxy]acetic acid (PubChem CID 10097991) has the molecular formula C36H34O3 and a molecular weight of 514.67 g/mol. Its IUPAC name is 2-[4-[3-ethyl-4-[3-(naphthalen-1-ylmethyl)phenyl]phenyl]-3-propan-2-ylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[3-ethyl-4-[3-(naphthalen-1-ylmethyl)phenyl]phenyl]-3-propan-2-ylphenoxy]acetic acid
PubChem CID10097991
Molecular FormulaC36H34O3
Molecular Weight514.67 g/mol
Exact Mass514.25
IUPAC Name2-[4-[3-ethyl-4-[3-(naphthalen-1-ylmethyl)phenyl]phenyl]-3-propan-2-ylphenoxy]acetic acid
SMILESCCc1cc(-c2ccc(OCC(=O)O)cc2C(C)C)ccc1-c1cccc(Cc2cccc3ccccc23)c1
InChIInChI=1S/C36H34O3/c1-4-26-21-30(34-18-16-31(39-23-36(37)38)22-35(34)24(2)3)15-17-33(26)29-12-7-9-25(20-29)19-28-13-8-11-27-10-5-6-14-32(27)28/h5-18,20-22,24H,4,19,23H2,1-3H3,(H,37,38)
InChIKeyFZNRRDYXYQYTOQ-UHFFFAOYSA-N
XLogP8.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 58.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-ethyl-4-[3-(naphthalen-1-ylmethyl)phenyl]phenyl]-3-propan-2-ylphenoxy]acetic acid?
The IUPAC name of 2-[4-[3-ethyl-4-[3-(naphthalen-1-ylmethyl)phenyl]phenyl]-3-propan-2-ylphenoxy]acetic acid (CID 10097991) is 2-[4-[3-ethyl-4-[3-(naphthalen-1-ylmethyl)phenyl]phenyl]-3-propan-2-ylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[3-ethyl-4-[3-(naphthalen-1-ylmethyl)phenyl]phenyl]-3-propan-2-ylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[3-ethyl-4-[3-(naphthalen-1-ylmethyl)phenyl]phenyl]-3-propan-2-ylphenoxy]acetic acid is CCc1cc(-c2ccc(OCC(=O)O)cc2C(C)C)ccc1-c1cccc(Cc2cccc3ccccc23)c1.
What is the InChIKey of 2-[4-[3-ethyl-4-[3-(naphthalen-1-ylmethyl)phenyl]phenyl]-3-propan-2-ylphenoxy]acetic acid?
The InChIKey is FZNRRDYXYQYTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34O3/c1-4-26-21-30(34-18-16-31(39-23-36(37)38)22-35(34)24(2)3)15-17-33(26)29-12-7-9-25(20-29)19-28-13-8-11-27-10-5-6-14-32(27)28/h5-18,20-22,24H,4,19,23H2,1-3H3,(H,37,38).
What are the key properties of 2-[4-[3-ethyl-4-[3-(naphthalen-1-ylmethyl)phenyl]phenyl]-3-propan-2-ylphenoxy]acetic acid?
2-[4-[3-ethyl-4-[3-(naphthalen-1-ylmethyl)phenyl]phenyl]-3-propan-2-ylphenoxy]acetic acid has a molecular weight of 514.67 g/mol, XLogP of 8.91, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-ethyl-4-[3-(naphthalen-1-ylmethyl)phenyl]phenyl]-3-propan-2-ylphenoxy]acetic acid is sourced from PubChem (CID 10097991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).