[2-[2-[2-[2-(1,1-dihydroxyethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl] 2-[3-hydroxy-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3H-xanthen-9-yl]benzoate

C37H44N2O14 — CID 174166141

IUPAC[2-[2-[2-[2-(1,1-dihydroxyethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl] 2-[3-hydroxy-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3H-xanthen-9-yl]benzoate
SMILESCC(C)(C)OC(=O)COc1ccc2c(c1)OC1=CC(O)C=CC1=C2c1ccccc1C(=O)OCC(=O)NCCOCCOCCNC(=O)OC(C)(O)O
InChIInChI=1S/C37H44N2O14/c1-36(2,3)52-32(42)22-49-24-10-12-28-30(20-24)51-29-19-23(40)9-11-27(29)33(28)25-7-5-6-8-26(25)34(43)50-21-31(41)38-13-15-47-17-18-48-16-14-39-35(44)53-37(4,45)46/h5-12,19-20,23,40,45-46H,13-18,21-22H2,1-4H3,(H,38,41)(H,39,44)
InChIKeyMSWZTPUGRCGONF-UHFFFAOYSA-N
MW740.76 g/mol
LogP2.11
Rot. Bonds17

About [2-[2-[2-[2-(1,1-dihydroxyethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl] 2-[3-hydroxy-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3H-xanthen-9-yl]benzoate

[2-[2-[2-[2-(1,1-dihydroxyethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl] 2-[3-hydroxy-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3H-xanthen-9-yl]benzoate (PubChem CID 174166141) has the molecular formula C37H44N2O14 and a molecular weight of 740.76 g/mol. Its IUPAC name is [2-[2-[2-[2-(1,1-dihydroxyethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl] 2-[3-hydroxy-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3H-xanthen-9-yl]benzoate.

Molecular Properties

Compound Name[2-[2-[2-[2-(1,1-dihydroxyethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl] 2-[3-hydroxy-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3H-xanthen-9-yl]benzoate
PubChem CID174166141
Molecular FormulaC37H44N2O14
Molecular Weight740.76 g/mol
Exact Mass740.28
IUPAC Name[2-[2-[2-[2-(1,1-dihydroxyethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl] 2-[3-hydroxy-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3H-xanthen-9-yl]benzoate
SMILESCC(C)(C)OC(=O)COc1ccc2c(c1)OC1=CC(O)C=CC1=C2c1ccccc1C(=O)OCC(=O)NCCOCCOCCNC(=O)OC(C)(O)O
InChIInChI=1S/C37H44N2O14/c1-36(2,3)52-32(42)22-49-24-10-12-28-30(20-24)51-29-19-23(40)9-11-27(29)33(28)25-7-5-6-8-26(25)34(43)50-21-31(41)38-13-15-47-17-18-48-16-14-39-35(44)53-37(4,45)46/h5-12,19-20,23,40,45-46H,13-18,21-22H2,1-4H3,(H,38,41)(H,39,44)
InChIKeyMSWZTPUGRCGONF-UHFFFAOYSA-N
XLogP2.11
TPSA217.64 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.76
LogP ≤ 52.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-[2-(1,1-dihydroxyethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl] 2-[3-hydroxy-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3H-xanthen-9-yl]benzoate?
The IUPAC name of [2-[2-[2-[2-(1,1-dihydroxyethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl] 2-[3-hydroxy-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3H-xanthen-9-yl]benzoate (CID 174166141) is [2-[2-[2-[2-(1,1-dihydroxyethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl] 2-[3-hydroxy-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3H-xanthen-9-yl]benzoate.
What is the SMILES notation for [2-[2-[2-[2-(1,1-dihydroxyethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl] 2-[3-hydroxy-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3H-xanthen-9-yl]benzoate?
The canonical SMILES for [2-[2-[2-[2-(1,1-dihydroxyethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl] 2-[3-hydroxy-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3H-xanthen-9-yl]benzoate is CC(C)(C)OC(=O)COc1ccc2c(c1)OC1=CC(O)C=CC1=C2c1ccccc1C(=O)OCC(=O)NCCOCCOCCNC(=O)OC(C)(O)O.
What is the InChIKey of [2-[2-[2-[2-(1,1-dihydroxyethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl] 2-[3-hydroxy-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3H-xanthen-9-yl]benzoate?
The InChIKey is MSWZTPUGRCGONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N2O14/c1-36(2,3)52-32(42)22-49-24-10-12-28-30(20-24)51-29-19-23(40)9-11-27(29)33(28)25-7-5-6-8-26(25)34(43)50-21-31(41)38-13-15-47-17-18-48-16-14-39-35(44)53-37(4,45)46/h5-12,19-20,23,40,45-46H,13-18,21-22H2,1-4H3,(H,38,41)(H,39,44).
What are the key properties of [2-[2-[2-[2-(1,1-dihydroxyethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl] 2-[3-hydroxy-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3H-xanthen-9-yl]benzoate?
[2-[2-[2-[2-(1,1-dihydroxyethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl] 2-[3-hydroxy-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3H-xanthen-9-yl]benzoate has a molecular weight of 740.76 g/mol, XLogP of 2.11, 17 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[2-[2-(1,1-dihydroxyethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl] 2-[3-hydroxy-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3H-xanthen-9-yl]benzoate is sourced from PubChem (CID 174166141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).