4-[4-[3-[methoxy(methyl)amino]-1-(4-methylphenyl)-3-oxopropyl]phenyl]benzoic acid

C25H25NO4 — CID 87237170

IUPAC4-[4-[3-[methoxy(methyl)amino]-1-(4-methylphenyl)-3-oxopropyl]phenyl]benzoic acid
SMILESCON(C)C(=O)CC(c1ccc(C)cc1)c1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C25H25NO4/c1-17-4-6-20(7-5-17)23(16-24(27)26(2)30-3)21-12-8-18(9-13-21)19-10-14-22(15-11-19)25(28)29/h4-15,23H,16H2,1-3H3,(H,28,29)
InChIKeyWWFNNRKSJPQOKB-UHFFFAOYSA-N
MW403.48 g/mol
LogP4.90
Rot. Bonds7

About 4-[4-[3-[methoxy(methyl)amino]-1-(4-methylphenyl)-3-oxopropyl]phenyl]benzoic acid

4-[4-[3-[methoxy(methyl)amino]-1-(4-methylphenyl)-3-oxopropyl]phenyl]benzoic acid (PubChem CID 87237170) has the molecular formula C25H25NO4 and a molecular weight of 403.48 g/mol. Its IUPAC name is 4-[4-[3-[methoxy(methyl)amino]-1-(4-methylphenyl)-3-oxopropyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[3-[methoxy(methyl)amino]-1-(4-methylphenyl)-3-oxopropyl]phenyl]benzoic acid
PubChem CID87237170
Molecular FormulaC25H25NO4
Molecular Weight403.48 g/mol
Exact Mass403.18
IUPAC Name4-[4-[3-[methoxy(methyl)amino]-1-(4-methylphenyl)-3-oxopropyl]phenyl]benzoic acid
SMILESCON(C)C(=O)CC(c1ccc(C)cc1)c1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C25H25NO4/c1-17-4-6-20(7-5-17)23(16-24(27)26(2)30-3)21-12-8-18(9-13-21)19-10-14-22(15-11-19)25(28)29/h4-15,23H,16H2,1-3H3,(H,28,29)
InChIKeyWWFNNRKSJPQOKB-UHFFFAOYSA-N
XLogP4.90
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 143857654
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CID 158355468
CID 158355468
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sodium 4-methylbenzoic acid
CID 164511663
4-[4-[3-(2-fluoro-5-methyl-4-pyridinyl)-1-(4-methylphenyl)-3-oxopropyl]phenyl]benzoic acid
CID 66669098
acetic acid;4-methylbenzoic acid
CID 68925030
cobalt;methane;4-methylbenzoic acid;terephthalic acid;1,4-xylene
CID 158793119
N-methoxy-N-methyl-2-(4-methylphenoxy)acetamide
CID 59178255
(3R)-N-methoxy-N-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 11407320
4-methoxybenzoic acid;1-methoxy-4-methylbenzene
CID 18916324

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[methoxy(methyl)amino]-1-(4-methylphenyl)-3-oxopropyl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[3-[methoxy(methyl)amino]-1-(4-methylphenyl)-3-oxopropyl]phenyl]benzoic acid (CID 87237170) is 4-[4-[3-[methoxy(methyl)amino]-1-(4-methylphenyl)-3-oxopropyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[3-[methoxy(methyl)amino]-1-(4-methylphenyl)-3-oxopropyl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[3-[methoxy(methyl)amino]-1-(4-methylphenyl)-3-oxopropyl]phenyl]benzoic acid is CON(C)C(=O)CC(c1ccc(C)cc1)c1ccc(-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-[3-[methoxy(methyl)amino]-1-(4-methylphenyl)-3-oxopropyl]phenyl]benzoic acid?
The InChIKey is WWFNNRKSJPQOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO4/c1-17-4-6-20(7-5-17)23(16-24(27)26(2)30-3)21-12-8-18(9-13-21)19-10-14-22(15-11-19)25(28)29/h4-15,23H,16H2,1-3H3,(H,28,29).
What are the key properties of 4-[4-[3-[methoxy(methyl)amino]-1-(4-methylphenyl)-3-oxopropyl]phenyl]benzoic acid?
4-[4-[3-[methoxy(methyl)amino]-1-(4-methylphenyl)-3-oxopropyl]phenyl]benzoic acid has a molecular weight of 403.48 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[methoxy(methyl)amino]-1-(4-methylphenyl)-3-oxopropyl]phenyl]benzoic acid is sourced from PubChem (CID 87237170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).