5-[3-[4-[ethyl(propanoyl)amino]-4-iminobutyl]phenyl]-2-methoxybenzoic acid

C23H28N2O4 — CID 174324699

IUPAC5-[3-[4-[ethyl(propanoyl)amino]-4-iminobutyl]phenyl]-2-methoxybenzoic acid
SMILES[H]/N=C(/CCCc1cccc(-c2ccc(OC)c(C(=O)O)c2)c1)N(CC)C(=O)CC
InChIInChI=1S/C23H28N2O4/c1-4-22(26)25(5-2)21(24)11-7-9-16-8-6-10-17(14-16)18-12-13-20(29-3)19(15-18)23(27)28/h6,8,10,12-15,24H,4-5,7,9,11H2,1-3H3,(H,27,28)/b24-21-
InChIKeyUREJDMVQOQLDMP-FLFQWRMESA-N
MW396.49 g/mol
LogP4.62
Rot. Bonds9

About 5-[3-[4-[ethyl(propanoyl)amino]-4-iminobutyl]phenyl]-2-methoxybenzoic acid

5-[3-[4-[ethyl(propanoyl)amino]-4-iminobutyl]phenyl]-2-methoxybenzoic acid (PubChem CID 174324699) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is 5-[3-[4-[ethyl(propanoyl)amino]-4-iminobutyl]phenyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[3-[4-[ethyl(propanoyl)amino]-4-iminobutyl]phenyl]-2-methoxybenzoic acid
PubChem CID174324699
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name5-[3-[4-[ethyl(propanoyl)amino]-4-iminobutyl]phenyl]-2-methoxybenzoic acid
SMILES[H]/N=C(/CCCc1cccc(-c2ccc(OC)c(C(=O)O)c2)c1)N(CC)C(=O)CC
InChIInChI=1S/C23H28N2O4/c1-4-22(26)25(5-2)21(24)11-7-9-16-8-6-10-17(14-16)18-12-13-20(29-3)19(15-18)23(27)28/h6,8,10,12-15,24H,4-5,7,9,11H2,1-3H3,(H,27,28)/b24-21-
InChIKeyUREJDMVQOQLDMP-FLFQWRMESA-N
XLogP4.62
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[5-[3-[4-[butanoyl(ethyl)amino]-4-iminobutyl]phenyl]-2-propoxyphenyl]acetic acid
CID 171563079
1-tert-butyl-4-ethylbenzene;2-[5-[3-[4-[ethyl(propanoyl)amino]-4-iminobutyl]phenyl]-2-propoxyphenyl]acetic acid
CID 171563053
2-[2-ethoxy-5-[3-[5-[ethyl(propanoyl)amino]-2-fluoro-5-iminopentan-2-yl]phenyl]phenyl]acetic acid
CID 171563111
5-[3-[3-[4-[3-(4-tert-butylphenyl)propyl]-1-ethyl-6-oxo-4,5-dihydropyrimidin-2-yl]propyl]phenyl]-2-methoxybenzoic acid
CID 174324465
1-(diethylamino)-6-(3-methoxyphenyl)hexan-3-one;nitroxyl
CID 86733483
5-ethyl-2-methoxybenzoic acid
CID 20721149
ethyl 5-(3-phenylphenyl)pentanoate
CID 146915917
2-methoxy-5-(2-phenyl-1,3-thiazol-4-yl)benzoic acid
CID 18707150
5-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-2-methoxybenzamide
CID 171386674
5-[[3-(dimethylamino)propyl-ethylamino]methyl]-2-methoxybenzoic acid
CID 102998109
4-(4-ethoxy-3-methoxyphenyl)butanoic acid
CID 82265678
5-[[ethyl(2-methylbutyl)amino]methyl]-2-methoxybenzoic acid
CID 79480968

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[ethyl(propanoyl)amino]-4-iminobutyl]phenyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[3-[4-[ethyl(propanoyl)amino]-4-iminobutyl]phenyl]-2-methoxybenzoic acid (CID 174324699) is 5-[3-[4-[ethyl(propanoyl)amino]-4-iminobutyl]phenyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[3-[4-[ethyl(propanoyl)amino]-4-iminobutyl]phenyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[3-[4-[ethyl(propanoyl)amino]-4-iminobutyl]phenyl]-2-methoxybenzoic acid is [H]/N=C(/CCCc1cccc(-c2ccc(OC)c(C(=O)O)c2)c1)N(CC)C(=O)CC.
What is the InChIKey of 5-[3-[4-[ethyl(propanoyl)amino]-4-iminobutyl]phenyl]-2-methoxybenzoic acid?
The InChIKey is UREJDMVQOQLDMP-FLFQWRMESA-N. The full InChI is InChI=1S/C23H28N2O4/c1-4-22(26)25(5-2)21(24)11-7-9-16-8-6-10-17(14-16)18-12-13-20(29-3)19(15-18)23(27)28/h6,8,10,12-15,24H,4-5,7,9,11H2,1-3H3,(H,27,28)/b24-21-.
What are the key properties of 5-[3-[4-[ethyl(propanoyl)amino]-4-iminobutyl]phenyl]-2-methoxybenzoic acid?
5-[3-[4-[ethyl(propanoyl)amino]-4-iminobutyl]phenyl]-2-methoxybenzoic acid has a molecular weight of 396.49 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-[ethyl(propanoyl)amino]-4-iminobutyl]phenyl]-2-methoxybenzoic acid is sourced from PubChem (CID 174324699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).