4-[3-[3-tert-butyl-4-(ethylamino)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid

C28H33NO4 — CID 11539622

IUPAC4-[3-[3-tert-butyl-4-(ethylamino)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid
SMILESCCNc1ccc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCCO)cc1C(C)(C)C
InChIInChI=1S/C28H33NO4/c1-5-29-25-13-11-22(18-24(25)28(2,3)4)23-17-21(12-14-26(23)33-16-6-15-30)19-7-9-20(10-8-19)27(31)32/h7-14,17-18,29-30H,5-6,15-16H2,1-4H3,(H,31,32)
InChIKeyDPLVJXMWFYWKAU-UHFFFAOYSA-N
MW447.58 g/mol
LogP6.21
Rot. Bonds9

About 4-[3-[3-tert-butyl-4-(ethylamino)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid

4-[3-[3-tert-butyl-4-(ethylamino)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid (PubChem CID 11539622) has the molecular formula C28H33NO4 and a molecular weight of 447.58 g/mol. Its IUPAC name is 4-[3-[3-tert-butyl-4-(ethylamino)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[3-tert-butyl-4-(ethylamino)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid
PubChem CID11539622
Molecular FormulaC28H33NO4
Molecular Weight447.58 g/mol
Exact Mass447.24
IUPAC Name4-[3-[3-tert-butyl-4-(ethylamino)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid
SMILESCCNc1ccc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCCO)cc1C(C)(C)C
InChIInChI=1S/C28H33NO4/c1-5-29-25-13-11-22(18-24(25)28(2,3)4)23-17-21(12-14-26(23)33-16-6-15-30)19-7-9-20(10-8-19)27(31)32/h7-14,17-18,29-30H,5-6,15-16H2,1-4H3,(H,31,32)
InChIKeyDPLVJXMWFYWKAU-UHFFFAOYSA-N
XLogP6.21
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-tert-butyl-4-(ethylamino)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid?
The IUPAC name of 4-[3-[3-tert-butyl-4-(ethylamino)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid (CID 11539622) is 4-[3-[3-tert-butyl-4-(ethylamino)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid.
What is the SMILES notation for 4-[3-[3-tert-butyl-4-(ethylamino)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid?
The canonical SMILES for 4-[3-[3-tert-butyl-4-(ethylamino)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid is CCNc1ccc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCCO)cc1C(C)(C)C.
What is the InChIKey of 4-[3-[3-tert-butyl-4-(ethylamino)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid?
The InChIKey is DPLVJXMWFYWKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO4/c1-5-29-25-13-11-22(18-24(25)28(2,3)4)23-17-21(12-14-26(23)33-16-6-15-30)19-7-9-20(10-8-19)27(31)32/h7-14,17-18,29-30H,5-6,15-16H2,1-4H3,(H,31,32).
What are the key properties of 4-[3-[3-tert-butyl-4-(ethylamino)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid?
4-[3-[3-tert-butyl-4-(ethylamino)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid has a molecular weight of 447.58 g/mol, XLogP of 6.21, 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-(ethylamino)phenyl]-4-(3-hydroxypropoxy)phenyl]benzoic acid is sourced from PubChem (CID 11539622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).