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

C30H37NO4 — CID 11561969

IUPAC4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(2,3-dihydroxypropyl)phenyl]benzoic acid
SMILESCCN(CC)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2CC(O)CO)cc1C(C)(C)C
InChIInChI=1S/C30H37NO4/c1-6-31(7-2)28-15-14-24(18-27(28)30(3,4)5)26-17-22(12-13-23(26)16-25(33)19-32)20-8-10-21(11-9-20)29(34)35/h8-15,17-18,25,32-33H,6-7,16,19H2,1-5H3,(H,34,35)
InChIKeyJRPPASMXPSXRKV-UHFFFAOYSA-N
MW475.63 g/mol
LogP5.76
Rot. Bonds9

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

4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(2,3-dihydroxypropyl)phenyl]benzoic acid (PubChem CID 11561969) has the molecular formula C30H37NO4 and a molecular weight of 475.63 g/mol. Its IUPAC name is 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(2,3-dihydroxypropyl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(2,3-dihydroxypropyl)phenyl]benzoic acid
PubChem CID11561969
Molecular FormulaC30H37NO4
Molecular Weight475.63 g/mol
Exact Mass475.27
IUPAC Name4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(2,3-dihydroxypropyl)phenyl]benzoic acid
SMILESCCN(CC)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2CC(O)CO)cc1C(C)(C)C
InChIInChI=1S/C30H37NO4/c1-6-31(7-2)28-15-14-24(18-27(28)30(3,4)5)26-17-22(12-13-23(26)16-25(33)19-32)20-8-10-21(11-9-20)29(34)35/h8-15,17-18,25,32-33H,6-7,16,19H2,1-5H3,(H,34,35)
InChIKeyJRPPASMXPSXRKV-UHFFFAOYSA-N
XLogP5.76
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.63
LogP ≤ 55.76
H-Bond Donors ≤ 53
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-(2,3-dihydroxypropyl)phenyl]benzoic acid?
The IUPAC name of 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(2,3-dihydroxypropyl)phenyl]benzoic acid (CID 11561969) is 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(2,3-dihydroxypropyl)phenyl]benzoic acid.
What is the SMILES notation for 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(2,3-dihydroxypropyl)phenyl]benzoic acid?
The canonical SMILES for 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(2,3-dihydroxypropyl)phenyl]benzoic acid is CCN(CC)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2CC(O)CO)cc1C(C)(C)C.
What is the InChIKey of 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(2,3-dihydroxypropyl)phenyl]benzoic acid?
The InChIKey is JRPPASMXPSXRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO4/c1-6-31(7-2)28-15-14-24(18-27(28)30(3,4)5)26-17-22(12-13-23(26)16-25(33)19-32)20-8-10-21(11-9-20)29(34)35/h8-15,17-18,25,32-33H,6-7,16,19H2,1-5H3,(H,34,35).
What are the key properties of 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(2,3-dihydroxypropyl)phenyl]benzoic acid?
4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(2,3-dihydroxypropyl)phenyl]benzoic acid has a molecular weight of 475.63 g/mol, XLogP of 5.76, 9 rotatable bonds, 3 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-(2,3-dihydroxypropyl)phenyl]benzoic acid is sourced from PubChem (CID 11561969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).