4-[3-[4-[acetyl(ethyl)amino]-3-tert-butylphenyl]-4-(4-hydroxybutoxy)phenyl]benzoic acid

C31H37NO5 — CID 11634780

IUPAC4-[3-[4-[acetyl(ethyl)amino]-3-tert-butylphenyl]-4-(4-hydroxybutoxy)phenyl]benzoic acid
SMILESCCN(C(C)=O)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCCCO)cc1C(C)(C)C
InChIInChI=1S/C31H37NO5/c1-6-32(21(2)34)28-15-13-25(20-27(28)31(3,4)5)26-19-24(14-16-29(26)37-18-8-7-17-33)22-9-11-23(12-10-22)30(35)36/h9-16,19-20,33H,6-8,17-18H2,1-5H3,(H,35,36)
InChIKeyLRWOHFGXGXXCBZ-UHFFFAOYSA-N
MW503.64 g/mol
LogP6.54
Rot. Bonds10

About 4-[3-[4-[acetyl(ethyl)amino]-3-tert-butylphenyl]-4-(4-hydroxybutoxy)phenyl]benzoic acid

4-[3-[4-[acetyl(ethyl)amino]-3-tert-butylphenyl]-4-(4-hydroxybutoxy)phenyl]benzoic acid (PubChem CID 11634780) has the molecular formula C31H37NO5 and a molecular weight of 503.64 g/mol. Its IUPAC name is 4-[3-[4-[acetyl(ethyl)amino]-3-tert-butylphenyl]-4-(4-hydroxybutoxy)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[4-[acetyl(ethyl)amino]-3-tert-butylphenyl]-4-(4-hydroxybutoxy)phenyl]benzoic acid
PubChem CID11634780
Molecular FormulaC31H37NO5
Molecular Weight503.64 g/mol
Exact Mass503.27
IUPAC Name4-[3-[4-[acetyl(ethyl)amino]-3-tert-butylphenyl]-4-(4-hydroxybutoxy)phenyl]benzoic acid
SMILESCCN(C(C)=O)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCCCO)cc1C(C)(C)C
InChIInChI=1S/C31H37NO5/c1-6-32(21(2)34)28-15-13-25(20-27(28)31(3,4)5)26-19-24(14-16-29(26)37-18-8-7-17-33)22-9-11-23(12-10-22)30(35)36/h9-16,19-20,33H,6-8,17-18H2,1-5H3,(H,35,36)
InChIKeyLRWOHFGXGXXCBZ-UHFFFAOYSA-N
XLogP6.54
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.64
LogP ≤ 56.54
H-Bond Donors ≤ 52
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-[4-[acetyl(ethyl)amino]-3-tert-butylphenyl]-4-(4-hydroxybutoxy)phenyl]benzoic acid?
The IUPAC name of 4-[3-[4-[acetyl(ethyl)amino]-3-tert-butylphenyl]-4-(4-hydroxybutoxy)phenyl]benzoic acid (CID 11634780) is 4-[3-[4-[acetyl(ethyl)amino]-3-tert-butylphenyl]-4-(4-hydroxybutoxy)phenyl]benzoic acid.
What is the SMILES notation for 4-[3-[4-[acetyl(ethyl)amino]-3-tert-butylphenyl]-4-(4-hydroxybutoxy)phenyl]benzoic acid?
The canonical SMILES for 4-[3-[4-[acetyl(ethyl)amino]-3-tert-butylphenyl]-4-(4-hydroxybutoxy)phenyl]benzoic acid is CCN(C(C)=O)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCCCO)cc1C(C)(C)C.
What is the InChIKey of 4-[3-[4-[acetyl(ethyl)amino]-3-tert-butylphenyl]-4-(4-hydroxybutoxy)phenyl]benzoic acid?
The InChIKey is LRWOHFGXGXXCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO5/c1-6-32(21(2)34)28-15-13-25(20-27(28)31(3,4)5)26-19-24(14-16-29(26)37-18-8-7-17-33)22-9-11-23(12-10-22)30(35)36/h9-16,19-20,33H,6-8,17-18H2,1-5H3,(H,35,36).
What are the key properties of 4-[3-[4-[acetyl(ethyl)amino]-3-tert-butylphenyl]-4-(4-hydroxybutoxy)phenyl]benzoic acid?
4-[3-[4-[acetyl(ethyl)amino]-3-tert-butylphenyl]-4-(4-hydroxybutoxy)phenyl]benzoic acid has a molecular weight of 503.64 g/mol, XLogP of 6.54, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[acetyl(ethyl)amino]-3-tert-butylphenyl]-4-(4-hydroxybutoxy)phenyl]benzoic acid is sourced from PubChem (CID 11634780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).