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

C30H35NO4 — CID 11569084

IUPAC4-[3-[4-[acetyl(ethyl)amino]-3-tert-butylphenyl]-4-(3-hydroxypropyl)phenyl]benzoic acid
SMILESCCN(C(C)=O)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2CCCO)cc1C(C)(C)C
InChIInChI=1S/C30H35NO4/c1-6-31(20(2)33)28-16-15-25(19-27(28)30(3,4)5)26-18-24(14-11-22(26)8-7-17-32)21-9-12-23(13-10-21)29(34)35/h9-16,18-19,32H,6-8,17H2,1-5H3,(H,34,35)
InChIKeyQCFOVHMQNHZSFD-UHFFFAOYSA-N
MW473.61 g/mol
LogP6.31
Rot. Bonds8

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

4-[3-[4-[acetyl(ethyl)amino]-3-tert-butylphenyl]-4-(3-hydroxypropyl)phenyl]benzoic acid (PubChem CID 11569084) has the molecular formula C30H35NO4 and a molecular weight of 473.61 g/mol. Its IUPAC name is 4-[3-[4-[acetyl(ethyl)amino]-3-tert-butylphenyl]-4-(3-hydroxypropyl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[4-[acetyl(ethyl)amino]-3-tert-butylphenyl]-4-(3-hydroxypropyl)phenyl]benzoic acid
PubChem CID11569084
Molecular FormulaC30H35NO4
Molecular Weight473.61 g/mol
Exact Mass473.26
IUPAC Name4-[3-[4-[acetyl(ethyl)amino]-3-tert-butylphenyl]-4-(3-hydroxypropyl)phenyl]benzoic acid
SMILESCCN(C(C)=O)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2CCCO)cc1C(C)(C)C
InChIInChI=1S/C30H35NO4/c1-6-31(20(2)33)28-16-15-25(19-27(28)30(3,4)5)26-18-24(14-11-22(26)8-7-17-32)21-9-12-23(13-10-21)29(34)35/h9-16,18-19,32H,6-8,17H2,1-5H3,(H,34,35)
InChIKeyQCFOVHMQNHZSFD-UHFFFAOYSA-N
XLogP6.31
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.61
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[acetyl(ethyl)amino]-3-tert-butylphenyl]-4-(3-hydroxypropyl)phenyl]benzoic acid?
The IUPAC name of 4-[3-[4-[acetyl(ethyl)amino]-3-tert-butylphenyl]-4-(3-hydroxypropyl)phenyl]benzoic acid (CID 11569084) is 4-[3-[4-[acetyl(ethyl)amino]-3-tert-butylphenyl]-4-(3-hydroxypropyl)phenyl]benzoic acid.
What is the SMILES notation for 4-[3-[4-[acetyl(ethyl)amino]-3-tert-butylphenyl]-4-(3-hydroxypropyl)phenyl]benzoic acid?
The canonical SMILES for 4-[3-[4-[acetyl(ethyl)amino]-3-tert-butylphenyl]-4-(3-hydroxypropyl)phenyl]benzoic acid is CCN(C(C)=O)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2CCCO)cc1C(C)(C)C.
What is the InChIKey of 4-[3-[4-[acetyl(ethyl)amino]-3-tert-butylphenyl]-4-(3-hydroxypropyl)phenyl]benzoic acid?
The InChIKey is QCFOVHMQNHZSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO4/c1-6-31(20(2)33)28-16-15-25(19-27(28)30(3,4)5)26-18-24(14-11-22(26)8-7-17-32)21-9-12-23(13-10-21)29(34)35/h9-16,18-19,32H,6-8,17H2,1-5H3,(H,34,35).
What are the key properties of 4-[3-[4-[acetyl(ethyl)amino]-3-tert-butylphenyl]-4-(3-hydroxypropyl)phenyl]benzoic acid?
4-[3-[4-[acetyl(ethyl)amino]-3-tert-butylphenyl]-4-(3-hydroxypropyl)phenyl]benzoic acid has a molecular weight of 473.61 g/mol, XLogP of 6.31, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[acetyl(ethyl)amino]-3-tert-butylphenyl]-4-(3-hydroxypropyl)phenyl]benzoic acid is sourced from PubChem (CID 11569084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).