1-O-(2-hydroxyethyl) 4-O-[2-[hydroxy-[2-[4-(2-hydroxyethoxycarbonyl)benzoyl]oxyethoxy]phosphoryl]oxyethyl] benzene-1,4-dicarboxylate

C24H27O14P — CID 138530108

IUPAC1-O-(2-hydroxyethyl) 4-O-[2-[hydroxy-[2-[4-(2-hydroxyethoxycarbonyl)benzoyl]oxyethoxy]phosphoryl]oxyethyl] benzene-1,4-dicarboxylate
SMILESO=C(OCCO)c1ccc(C(=O)OCCOP(=O)(O)OCCOC(=O)c2ccc(C(=O)OCCO)cc2)cc1
InChIInChI=1S/C24H27O14P/c25-9-11-33-21(27)17-1-5-19(6-2-17)23(29)35-13-15-37-39(31,32)38-16-14-36-24(30)20-7-3-18(4-8-20)22(28)34-12-10-26/h1-8,25-26H,9-16H2,(H,31,32)
InChIKeyQFTAKILZCCAAHD-UHFFFAOYSA-N
MW570.44 g/mol
LogP1.13
Rot. Bonds16

About 1-O-(2-hydroxyethyl) 4-O-[2-[hydroxy-[2-[4-(2-hydroxyethoxycarbonyl)benzoyl]oxyethoxy]phosphoryl]oxyethyl] benzene-1,4-dicarboxylate

1-O-(2-hydroxyethyl) 4-O-[2-[hydroxy-[2-[4-(2-hydroxyethoxycarbonyl)benzoyl]oxyethoxy]phosphoryl]oxyethyl] benzene-1,4-dicarboxylate (PubChem CID 138530108) has the molecular formula C24H27O14P and a molecular weight of 570.44 g/mol. Its IUPAC name is 1-O-(2-hydroxyethyl) 4-O-[2-[hydroxy-[2-[4-(2-hydroxyethoxycarbonyl)benzoyl]oxyethoxy]phosphoryl]oxyethyl] benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-(2-hydroxyethyl) 4-O-[2-[hydroxy-[2-[4-(2-hydroxyethoxycarbonyl)benzoyl]oxyethoxy]phosphoryl]oxyethyl] benzene-1,4-dicarboxylate
PubChem CID138530108
Molecular FormulaC24H27O14P
Molecular Weight570.44 g/mol
Exact Mass570.11
IUPAC Name1-O-(2-hydroxyethyl) 4-O-[2-[hydroxy-[2-[4-(2-hydroxyethoxycarbonyl)benzoyl]oxyethoxy]phosphoryl]oxyethyl] benzene-1,4-dicarboxylate
SMILESO=C(OCCO)c1ccc(C(=O)OCCOP(=O)(O)OCCOC(=O)c2ccc(C(=O)OCCO)cc2)cc1
InChIInChI=1S/C24H27O14P/c25-9-11-33-21(27)17-1-5-19(6-2-17)23(29)35-13-15-37-39(31,32)38-16-14-36-24(30)20-7-3-18(4-8-20)22(28)34-12-10-26/h1-8,25-26H,9-16H2,(H,31,32)
InChIKeyQFTAKILZCCAAHD-UHFFFAOYSA-N
XLogP1.13
TPSA201.42 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.44
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-[4-benzoyloxybutoxy(hydroxy)phosphoryl]oxybutyl benzoate
CID 139925277
ethene;4-(2-hydroxyethoxycarbonyl)benzenecarboperoxoic acid
CID 161199390
2-hydroxyethyl 4-(2-phenylphenyl)benzoate
CID 139650323
2-hydroxyethyl dihydrogen phosphate;propyl 4-hydroxybenzoate
CID 175442784
2-hydroxyethyl 4-(2-hydroxyethoxymethyl)benzoate
CID 69170087
4-O-(2-butoxyethyl) 1-O-(2-hydroxyethyl) benzene-1,4-dicarboxylate
CID 175437580
bis(4-hydroxybutyl) benzene-1,4-dicarboxylate
CID 11001391
2-[2-[2-[2-[18-[2-[2-[2-[2-[hydroxy-[2-[2-[2-[2-[18-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]oxyethoxy]ethoxy]ethoxy]ethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethoxy]ethoxy]ethoxy]ethyl benzoate
CID 102322870
2-[[4-(2-hydroxyethoxycarbonyl)phenyl]methylperoxy]ethyl 4-methylbenzoate
CID 122524322
bis(2-aminooxyethyl) benzene-1,4-dicarboxylate
CID 164990085
4-[hexadecoxy(hydroxy)phosphoryl]oxybutyl benzoate
CID 101266594
12-hydroxydodecyl 4-[4-(12-hydroxydodecoxycarbonyl)phenyl]benzoate
CID 139669439

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-hydroxyethyl) 4-O-[2-[hydroxy-[2-[4-(2-hydroxyethoxycarbonyl)benzoyl]oxyethoxy]phosphoryl]oxyethyl] benzene-1,4-dicarboxylate?
The IUPAC name of 1-O-(2-hydroxyethyl) 4-O-[2-[hydroxy-[2-[4-(2-hydroxyethoxycarbonyl)benzoyl]oxyethoxy]phosphoryl]oxyethyl] benzene-1,4-dicarboxylate (CID 138530108) is 1-O-(2-hydroxyethyl) 4-O-[2-[hydroxy-[2-[4-(2-hydroxyethoxycarbonyl)benzoyl]oxyethoxy]phosphoryl]oxyethyl] benzene-1,4-dicarboxylate.
What is the SMILES notation for 1-O-(2-hydroxyethyl) 4-O-[2-[hydroxy-[2-[4-(2-hydroxyethoxycarbonyl)benzoyl]oxyethoxy]phosphoryl]oxyethyl] benzene-1,4-dicarboxylate?
The canonical SMILES for 1-O-(2-hydroxyethyl) 4-O-[2-[hydroxy-[2-[4-(2-hydroxyethoxycarbonyl)benzoyl]oxyethoxy]phosphoryl]oxyethyl] benzene-1,4-dicarboxylate is O=C(OCCO)c1ccc(C(=O)OCCOP(=O)(O)OCCOC(=O)c2ccc(C(=O)OCCO)cc2)cc1.
What is the InChIKey of 1-O-(2-hydroxyethyl) 4-O-[2-[hydroxy-[2-[4-(2-hydroxyethoxycarbonyl)benzoyl]oxyethoxy]phosphoryl]oxyethyl] benzene-1,4-dicarboxylate?
The InChIKey is QFTAKILZCCAAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27O14P/c25-9-11-33-21(27)17-1-5-19(6-2-17)23(29)35-13-15-37-39(31,32)38-16-14-36-24(30)20-7-3-18(4-8-20)22(28)34-12-10-26/h1-8,25-26H,9-16H2,(H,31,32).
What are the key properties of 1-O-(2-hydroxyethyl) 4-O-[2-[hydroxy-[2-[4-(2-hydroxyethoxycarbonyl)benzoyl]oxyethoxy]phosphoryl]oxyethyl] benzene-1,4-dicarboxylate?
1-O-(2-hydroxyethyl) 4-O-[2-[hydroxy-[2-[4-(2-hydroxyethoxycarbonyl)benzoyl]oxyethoxy]phosphoryl]oxyethyl] benzene-1,4-dicarboxylate has a molecular weight of 570.44 g/mol, XLogP of 1.13, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-hydroxyethyl) 4-O-[2-[hydroxy-[2-[4-(2-hydroxyethoxycarbonyl)benzoyl]oxyethoxy]phosphoryl]oxyethyl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 138530108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).