2-[N-(carboxymethyl)-3-[5-(2,3-dihydroxyphenyl)pentoxy]-4-tetradecoxyanilino]acetic acid

C35H53NO8 — CID 19388964

IUPAC2-[N-(carboxymethyl)-3-[5-(2,3-dihydroxyphenyl)pentoxy]-4-tetradecoxyanilino]acetic acid
SMILESCCCCCCCCCCCCCCOc1ccc(N(CC(=O)O)CC(=O)O)cc1OCCCCCc1cccc(O)c1O
InChIInChI=1S/C35H53NO8/c1-2-3-4-5-6-7-8-9-10-11-12-15-23-43-31-22-21-29(36(26-33(38)39)27-34(40)41)25-32(31)44-24-16-13-14-18-28-19-17-20-30(37)35(28)42/h17,19-22,25,37,42H,2-16,18,23-24,26-27H2,1H3,(H,38,39)(H,40,41)
InChIKeyVSLWYSMKMHYSSD-UHFFFAOYSA-N
MW615.81 g/mol
LogP7.95
Rot. Bonds26

About 2-[N-(carboxymethyl)-3-[5-(2,3-dihydroxyphenyl)pentoxy]-4-tetradecoxyanilino]acetic acid

2-[N-(carboxymethyl)-3-[5-(2,3-dihydroxyphenyl)pentoxy]-4-tetradecoxyanilino]acetic acid (PubChem CID 19388964) has the molecular formula C35H53NO8 and a molecular weight of 615.81 g/mol. Its IUPAC name is 2-[N-(carboxymethyl)-3-[5-(2,3-dihydroxyphenyl)pentoxy]-4-tetradecoxyanilino]acetic acid.

Molecular Properties

Compound Name2-[N-(carboxymethyl)-3-[5-(2,3-dihydroxyphenyl)pentoxy]-4-tetradecoxyanilino]acetic acid
PubChem CID19388964
Molecular FormulaC35H53NO8
Molecular Weight615.81 g/mol
Exact Mass615.38
IUPAC Name2-[N-(carboxymethyl)-3-[5-(2,3-dihydroxyphenyl)pentoxy]-4-tetradecoxyanilino]acetic acid
SMILESCCCCCCCCCCCCCCOc1ccc(N(CC(=O)O)CC(=O)O)cc1OCCCCCc1cccc(O)c1O
InChIInChI=1S/C35H53NO8/c1-2-3-4-5-6-7-8-9-10-11-12-15-23-43-31-22-21-29(36(26-33(38)39)27-34(40)41)25-32(31)44-24-16-13-14-18-28-19-17-20-30(37)35(28)42/h17,19-22,25,37,42H,2-16,18,23-24,26-27H2,1H3,(H,38,39)(H,40,41)
InChIKeyVSLWYSMKMHYSSD-UHFFFAOYSA-N
XLogP7.95
TPSA136.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.81
LogP ≤ 57.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

acetic acid;3-pentadecylbenzene-1,2-diol
CID 67779350
3-(5-heptoxypentyl)benzene-1,2-diol
CID 154435375
3-(13-heptoxytridecyl)benzene-1,2-diol
CID 154435835
2-[N-(carboxymethyl)-3-[3-(2-methoxyphenoxy)propoxy]-5-octadecoxyanilino]acetic acid
CID 19018977
3-(6-butoxyhexyl)benzene-1,2-diol
CID 154435441
3-(13-butoxytridecyl)benzene-1,2-diol
CID 154435829
3-tetradecoxybenzene-1,2-diol
CID 152769078
3-(2-decoxyethyl)benzene-1,2-diol
CID 154435142
2-[N-(carboxymethyl)-3-ethoxy-5-octadecoxyanilino]acetic acid
CID 19389165
10-[2-(9-carboxynonyl)-3-hexoxyphenyl]decanoic acid
CID 151006342
2-[2-[6-(2,3-dihydroxyphenyl)hexoxy]phenyl]-2-oxoacetic acid
CID 57323072
[3-(8-hexoxyoctyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69499033

Frequently Asked Questions

What is the IUPAC name of 2-[N-(carboxymethyl)-3-[5-(2,3-dihydroxyphenyl)pentoxy]-4-tetradecoxyanilino]acetic acid?
The IUPAC name of 2-[N-(carboxymethyl)-3-[5-(2,3-dihydroxyphenyl)pentoxy]-4-tetradecoxyanilino]acetic acid (CID 19388964) is 2-[N-(carboxymethyl)-3-[5-(2,3-dihydroxyphenyl)pentoxy]-4-tetradecoxyanilino]acetic acid.
What is the SMILES notation for 2-[N-(carboxymethyl)-3-[5-(2,3-dihydroxyphenyl)pentoxy]-4-tetradecoxyanilino]acetic acid?
The canonical SMILES for 2-[N-(carboxymethyl)-3-[5-(2,3-dihydroxyphenyl)pentoxy]-4-tetradecoxyanilino]acetic acid is CCCCCCCCCCCCCCOc1ccc(N(CC(=O)O)CC(=O)O)cc1OCCCCCc1cccc(O)c1O.
What is the InChIKey of 2-[N-(carboxymethyl)-3-[5-(2,3-dihydroxyphenyl)pentoxy]-4-tetradecoxyanilino]acetic acid?
The InChIKey is VSLWYSMKMHYSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H53NO8/c1-2-3-4-5-6-7-8-9-10-11-12-15-23-43-31-22-21-29(36(26-33(38)39)27-34(40)41)25-32(31)44-24-16-13-14-18-28-19-17-20-30(37)35(28)42/h17,19-22,25,37,42H,2-16,18,23-24,26-27H2,1H3,(H,38,39)(H,40,41).
What are the key properties of 2-[N-(carboxymethyl)-3-[5-(2,3-dihydroxyphenyl)pentoxy]-4-tetradecoxyanilino]acetic acid?
2-[N-(carboxymethyl)-3-[5-(2,3-dihydroxyphenyl)pentoxy]-4-tetradecoxyanilino]acetic acid has a molecular weight of 615.81 g/mol, XLogP of 7.95, 26 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(carboxymethyl)-3-[5-(2,3-dihydroxyphenyl)pentoxy]-4-tetradecoxyanilino]acetic acid is sourced from PubChem (CID 19388964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).