4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid

C29H35NO4 — CID 11547131

IUPAC4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid
SMILESCCN(CC)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCO)cc1C(C)(C)C
InChIInChI=1S/C29H35NO4/c1-6-30(7-2)26-14-12-23(19-25(26)29(3,4)5)24-18-22(13-15-27(24)34-17-16-31)20-8-10-21(11-9-20)28(32)33/h8-15,18-19,31H,6-7,16-17H2,1-5H3,(H,32,33)
InChIKeyOOTHJAQLAQMOBN-UHFFFAOYSA-N
MW461.60 g/mol
LogP6.23
Rot. Bonds9

About 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid

4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid (PubChem CID 11547131) has the molecular formula C29H35NO4 and a molecular weight of 461.60 g/mol. Its IUPAC name is 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid
PubChem CID11547131
Molecular FormulaC29H35NO4
Molecular Weight461.60 g/mol
Exact Mass461.26
IUPAC Name4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid
SMILESCCN(CC)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCO)cc1C(C)(C)C
InChIInChI=1S/C29H35NO4/c1-6-30(7-2)26-14-12-23(19-25(26)29(3,4)5)24-18-22(13-15-27(24)34-17-16-31)20-8-10-21(11-9-20)28(32)33/h8-15,18-19,31H,6-7,16-17H2,1-5H3,(H,32,33)
InChIKeyOOTHJAQLAQMOBN-UHFFFAOYSA-N
XLogP6.23
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.60
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid?
The IUPAC name of 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid (CID 11547131) is 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid.
What is the SMILES notation for 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid?
The canonical SMILES for 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid is CCN(CC)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCO)cc1C(C)(C)C.
What is the InChIKey of 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid?
The InChIKey is OOTHJAQLAQMOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO4/c1-6-30(7-2)26-14-12-23(19-25(26)29(3,4)5)24-18-22(13-15-27(24)34-17-16-31)20-8-10-21(11-9-20)28(32)33/h8-15,18-19,31H,6-7,16-17H2,1-5H3,(H,32,33).
What are the key properties of 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid?
4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid has a molecular weight of 461.60 g/mol, XLogP of 6.23, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid is sourced from PubChem (CID 11547131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).