2-[3,5-bis(tetradecoxycarbonyl)anilino]acetic acid

C38H65NO6 — CID 67786735

IUPAC2-[3,5-bis(tetradecoxycarbonyl)anilino]acetic acid
SMILESCCCCCCCCCCCCCCOC(=O)c1cc(NCC(=O)O)cc(C(=O)OCCCCCCCCCCCCCC)c1
InChIInChI=1S/C38H65NO6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-44-37(42)33-29-34(31-35(30-33)39-32-36(40)41)38(43)45-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-31,39H,3-28,32H2,1-2H3,(H,40,41)
InChIKeyZNJNMJQNZCICPG-UHFFFAOYSA-N
MW631.94 g/mol
LogP10.90
Rot. Bonds31

About 2-[3,5-bis(tetradecoxycarbonyl)anilino]acetic acid

2-[3,5-bis(tetradecoxycarbonyl)anilino]acetic acid (PubChem CID 67786735) has the molecular formula C38H65NO6 and a molecular weight of 631.94 g/mol. Its IUPAC name is 2-[3,5-bis(tetradecoxycarbonyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[3,5-bis(tetradecoxycarbonyl)anilino]acetic acid
PubChem CID67786735
Molecular FormulaC38H65NO6
Molecular Weight631.94 g/mol
Exact Mass631.48
IUPAC Name2-[3,5-bis(tetradecoxycarbonyl)anilino]acetic acid
SMILESCCCCCCCCCCCCCCOC(=O)c1cc(NCC(=O)O)cc(C(=O)OCCCCCCCCCCCCCC)c1
InChIInChI=1S/C38H65NO6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-44-37(42)33-29-34(31-35(30-33)39-32-36(40)41)38(43)45-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-31,39H,3-28,32H2,1-2H3,(H,40,41)
InChIKeyZNJNMJQNZCICPG-UHFFFAOYSA-N
XLogP10.90
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.94
LogP ≤ 510.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
2-[N-(carboxymethyl)-3,5-bis(tetradecoxycarbonyl)anilino]acetic acid
CID 19389037
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
decyl 3,5-diaminobenzoate
CID 22501528
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
dioctyl pyridine-3,5-dicarboxylate
CID 102176297
nonacosyl 3,4,5-trihydroxybenzoate
CID 155658410
hexyl benzoate
CID 23235
dodecyl 3,5-diamino-4-(2-methylbutan-2-yl)benzoate
CID 20514795
didecyl 1-methylpyridin-1-ium-3,5-dicarboxylate
CID 13473433

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(tetradecoxycarbonyl)anilino]acetic acid?
The IUPAC name of 2-[3,5-bis(tetradecoxycarbonyl)anilino]acetic acid (CID 67786735) is 2-[3,5-bis(tetradecoxycarbonyl)anilino]acetic acid.
What is the SMILES notation for 2-[3,5-bis(tetradecoxycarbonyl)anilino]acetic acid?
The canonical SMILES for 2-[3,5-bis(tetradecoxycarbonyl)anilino]acetic acid is CCCCCCCCCCCCCCOC(=O)c1cc(NCC(=O)O)cc(C(=O)OCCCCCCCCCCCCCC)c1.
What is the InChIKey of 2-[3,5-bis(tetradecoxycarbonyl)anilino]acetic acid?
The InChIKey is ZNJNMJQNZCICPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H65NO6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-44-37(42)33-29-34(31-35(30-33)39-32-36(40)41)38(43)45-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-31,39H,3-28,32H2,1-2H3,(H,40,41).
What are the key properties of 2-[3,5-bis(tetradecoxycarbonyl)anilino]acetic acid?
2-[3,5-bis(tetradecoxycarbonyl)anilino]acetic acid has a molecular weight of 631.94 g/mol, XLogP of 10.90, 31 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(tetradecoxycarbonyl)anilino]acetic acid is sourced from PubChem (CID 67786735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).