acetic acid;4-[4-[[4-(dimethylamino)phenyl]-hydroxy-(4-propoxyphenyl)methyl]phenoxy]butanoic acid

C30H37NO7 — CID 143202973

IUPACacetic acid;4-[4-[[4-(dimethylamino)phenyl]-hydroxy-(4-propoxyphenyl)methyl]phenoxy]butanoic acid
SMILESCC(=O)O.CCCOc1ccc(C(O)(c2ccc(OCCCC(=O)O)cc2)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C28H33NO5.C2H4O2/c1-4-19-33-25-15-9-22(10-16-25)28(32,21-7-13-24(14-8-21)29(2)3)23-11-17-26(18-12-23)34-20-5-6-27(30)31;1-2(3)4/h7-18,32H,4-6,19-20H2,1-3H3,(H,30,31);1H3,(H,3,4)
InChIKeyAJRUPXNSKSVIHP-UHFFFAOYSA-N
MW523.63 g/mol
LogP5.16
Rot. Bonds12

About acetic acid;4-[4-[[4-(dimethylamino)phenyl]-hydroxy-(4-propoxyphenyl)methyl]phenoxy]butanoic acid

acetic acid;4-[4-[[4-(dimethylamino)phenyl]-hydroxy-(4-propoxyphenyl)methyl]phenoxy]butanoic acid (PubChem CID 143202973) has the molecular formula C30H37NO7 and a molecular weight of 523.63 g/mol. Its IUPAC name is acetic acid;4-[4-[[4-(dimethylamino)phenyl]-hydroxy-(4-propoxyphenyl)methyl]phenoxy]butanoic acid.

Molecular Properties

Compound Nameacetic acid;4-[4-[[4-(dimethylamino)phenyl]-hydroxy-(4-propoxyphenyl)methyl]phenoxy]butanoic acid
PubChem CID143202973
Molecular FormulaC30H37NO7
Molecular Weight523.63 g/mol
Exact Mass523.26
IUPAC Nameacetic acid;4-[4-[[4-(dimethylamino)phenyl]-hydroxy-(4-propoxyphenyl)methyl]phenoxy]butanoic acid
SMILESCC(=O)O.CCCOc1ccc(C(O)(c2ccc(OCCCC(=O)O)cc2)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C28H33NO5.C2H4O2/c1-4-19-33-25-15-9-22(10-16-25)28(32,21-7-13-24(14-8-21)29(2)3)23-11-17-26(18-12-23)34-20-5-6-27(30)31;1-2(3)4/h7-18,32H,4-6,19-20H2,1-3H3,(H,30,31);1H3,(H,3,4)
InChIKeyAJRUPXNSKSVIHP-UHFFFAOYSA-N
XLogP5.16
TPSA116.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.63
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze acetic acid;4-[4-[[4-(dimethylamino)phenyl]-hydroxy-(4-propoxyphenyl)methyl]phenoxy]butanoic acid with MolForge

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Related Compounds

tert-butyl 4-[4-[[4-(dimethylamino)phenyl]-hydroxy-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]methyl]phenoxy]butanoate
CID 23069535
tert-butyl 4-[4-[[4-(dimethylamino)phenyl]-hydroxy-phenylmethyl]phenoxy]butanoate
CID 25179992
2-hydroxy-2-(4-propoxyphenyl)propanoic acid
CID 61237802
4-hexoxy-N,N-dimethylaniline
CID 19782341
ethane;4-(4-methylphenoxy)butanoic acid
CID 142364163
2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl 5-[4-(dimethylamino)phenoxy]pentanoate
CID 59839504
acetic acid;butoxybenzene
CID 162338086
3-[4-(4-hydroxy-2,4-dimethylpentan-2-yl)phenoxy]propanoic acid
CID 172634530
4-[5-[4-(dimethylamino)phenoxy]pentoxy]-N,N-dimethylaniline;dihydrochloride
CID 135564251
4-[4-(4-methylphenyl)phenoxy]butanoic acid
CID 22680200
3-[4-[(4-butoxyphenyl)diazenyl]phenoxy]propanoic acid
CID 177145662
4-(4-aminophenoxy)butanoic acid
CID 14451763

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-[4-[[4-(dimethylamino)phenyl]-hydroxy-(4-propoxyphenyl)methyl]phenoxy]butanoic acid?
The IUPAC name of acetic acid;4-[4-[[4-(dimethylamino)phenyl]-hydroxy-(4-propoxyphenyl)methyl]phenoxy]butanoic acid (CID 143202973) is acetic acid;4-[4-[[4-(dimethylamino)phenyl]-hydroxy-(4-propoxyphenyl)methyl]phenoxy]butanoic acid.
What is the SMILES notation for acetic acid;4-[4-[[4-(dimethylamino)phenyl]-hydroxy-(4-propoxyphenyl)methyl]phenoxy]butanoic acid?
The canonical SMILES for acetic acid;4-[4-[[4-(dimethylamino)phenyl]-hydroxy-(4-propoxyphenyl)methyl]phenoxy]butanoic acid is CC(=O)O.CCCOc1ccc(C(O)(c2ccc(OCCCC(=O)O)cc2)c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of acetic acid;4-[4-[[4-(dimethylamino)phenyl]-hydroxy-(4-propoxyphenyl)methyl]phenoxy]butanoic acid?
The InChIKey is AJRUPXNSKSVIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO5.C2H4O2/c1-4-19-33-25-15-9-22(10-16-25)28(32,21-7-13-24(14-8-21)29(2)3)23-11-17-26(18-12-23)34-20-5-6-27(30)31;1-2(3)4/h7-18,32H,4-6,19-20H2,1-3H3,(H,30,31);1H3,(H,3,4).
What are the key properties of acetic acid;4-[4-[[4-(dimethylamino)phenyl]-hydroxy-(4-propoxyphenyl)methyl]phenoxy]butanoic acid?
acetic acid;4-[4-[[4-(dimethylamino)phenyl]-hydroxy-(4-propoxyphenyl)methyl]phenoxy]butanoic acid has a molecular weight of 523.63 g/mol, XLogP of 5.16, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-[4-[[4-(dimethylamino)phenyl]-hydroxy-(4-propoxyphenyl)methyl]phenoxy]butanoic acid is sourced from PubChem (CID 143202973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).