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

C30H37NO3 — CID 11525429

IUPAC4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(3-hydroxypropyl)phenyl]benzoic acid
SMILESCCN(CC)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2CCCO)cc1C(C)(C)C
InChIInChI=1S/C30H37NO3/c1-6-31(7-2)28-17-16-25(20-27(28)30(3,4)5)26-19-24(15-12-22(26)9-8-18-32)21-10-13-23(14-11-21)29(33)34/h10-17,19-20,32H,6-9,18H2,1-5H3,(H,33,34)
InChIKeyAGMIORZEZJMCCG-UHFFFAOYSA-N
MW459.63 g/mol
LogP6.79
Rot. Bonds9

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

4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(3-hydroxypropyl)phenyl]benzoic acid (PubChem CID 11525429) has the molecular formula C30H37NO3 and a molecular weight of 459.63 g/mol. Its IUPAC name is 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(3-hydroxypropyl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(3-hydroxypropyl)phenyl]benzoic acid
PubChem CID11525429
Molecular FormulaC30H37NO3
Molecular Weight459.63 g/mol
Exact Mass459.28
IUPAC Name4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(3-hydroxypropyl)phenyl]benzoic acid
SMILESCCN(CC)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2CCCO)cc1C(C)(C)C
InChIInChI=1S/C30H37NO3/c1-6-31(7-2)28-17-16-25(20-27(28)30(3,4)5)26-19-24(15-12-22(26)9-8-18-32)21-10-13-23(14-11-21)29(33)34/h10-17,19-20,32H,6-9,18H2,1-5H3,(H,33,34)
InChIKeyAGMIORZEZJMCCG-UHFFFAOYSA-N
XLogP6.79
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.63
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(3-hydroxypropyl)phenyl]benzoic acid?
The IUPAC name of 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(3-hydroxypropyl)phenyl]benzoic acid (CID 11525429) is 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(3-hydroxypropyl)phenyl]benzoic acid.
What is the SMILES notation for 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(3-hydroxypropyl)phenyl]benzoic acid?
The canonical SMILES for 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(3-hydroxypropyl)phenyl]benzoic acid is CCN(CC)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2CCCO)cc1C(C)(C)C.
What is the InChIKey of 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(3-hydroxypropyl)phenyl]benzoic acid?
The InChIKey is AGMIORZEZJMCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO3/c1-6-31(7-2)28-17-16-25(20-27(28)30(3,4)5)26-19-24(15-12-22(26)9-8-18-32)21-10-13-23(14-11-21)29(33)34/h10-17,19-20,32H,6-9,18H2,1-5H3,(H,33,34).
What are the key properties of 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(3-hydroxypropyl)phenyl]benzoic acid?
4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(3-hydroxypropyl)phenyl]benzoic acid has a molecular weight of 459.63 g/mol, XLogP of 6.79, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-tert-butyl-4-(diethylamino)phenyl]-4-(3-hydroxypropyl)phenyl]benzoic acid is sourced from PubChem (CID 11525429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).