2-O,4-O-bis(2-hydroxybutyl) 1-O,5-O-dipropyl benzene-1,2,4,5-tetracarboxylate;propyl N-[2-methyl-5-(propoxycarbonylamino)phenyl]carbamate

C39H56N2O14 — CID 159322744

IUPAC2-O,4-O-bis(2-hydroxybutyl) 1-O,5-O-dipropyl benzene-1,2,4,5-tetracarboxylate;propyl N-[2-methyl-5-(propoxycarbonylamino)phenyl]carbamate
SMILESCCCOC(=O)Nc1ccc(C)c(NC(=O)OCCC)c1.CCCOC(=O)c1cc(C(=O)OCCC)c(C(=O)OCC(O)CC)cc1C(=O)OCC(O)CC
InChIInChI=1S/C24H34O10.C15H22N2O4/c1-5-9-31-21(27)17-11-18(22(28)32-10-6-2)20(24(30)34-14-16(26)8-4)12-19(17)23(29)33-13-15(25)7-3;1-4-8-20-14(18)16-12-7-6-11(3)13(10-12)17-15(19)21-9-5-2/h11-12,15-16,25-26H,5-10,13-14H2,1-4H3;6-7,10H,4-5,8-9H2,1-3H3,(H,16,18)(H,17,19)
InChIKeyLDYXYIMXSVHNAR-UHFFFAOYSA-N
MW776.88 g/mol
LogP6.59
Rot. Bonds20

About 2-O,4-O-bis(2-hydroxybutyl) 1-O,5-O-dipropyl benzene-1,2,4,5-tetracarboxylate;propyl N-[2-methyl-5-(propoxycarbonylamino)phenyl]carbamate

2-O,4-O-bis(2-hydroxybutyl) 1-O,5-O-dipropyl benzene-1,2,4,5-tetracarboxylate;propyl N-[2-methyl-5-(propoxycarbonylamino)phenyl]carbamate (PubChem CID 159322744) has the molecular formula C39H56N2O14 and a molecular weight of 776.88 g/mol. Its IUPAC name is 2-O,4-O-bis(2-hydroxybutyl) 1-O,5-O-dipropyl benzene-1,2,4,5-tetracarboxylate;propyl N-[2-methyl-5-(propoxycarbonylamino)phenyl]carbamate.

Molecular Properties

Compound Name2-O,4-O-bis(2-hydroxybutyl) 1-O,5-O-dipropyl benzene-1,2,4,5-tetracarboxylate;propyl N-[2-methyl-5-(propoxycarbonylamino)phenyl]carbamate
PubChem CID159322744
Molecular FormulaC39H56N2O14
Molecular Weight776.88 g/mol
Exact Mass776.37
IUPAC Name2-O,4-O-bis(2-hydroxybutyl) 1-O,5-O-dipropyl benzene-1,2,4,5-tetracarboxylate;propyl N-[2-methyl-5-(propoxycarbonylamino)phenyl]carbamate
SMILESCCCOC(=O)Nc1ccc(C)c(NC(=O)OCCC)c1.CCCOC(=O)c1cc(C(=O)OCCC)c(C(=O)OCC(O)CC)cc1C(=O)OCC(O)CC
InChIInChI=1S/C24H34O10.C15H22N2O4/c1-5-9-31-21(27)17-11-18(22(28)32-10-6-2)20(24(30)34-14-16(26)8-4)12-19(17)23(29)33-13-15(25)7-3;1-4-8-20-14(18)16-12-7-6-11(3)13(10-12)17-15(19)21-9-5-2/h11-12,15-16,25-26H,5-10,13-14H2,1-4H3;6-7,10H,4-5,8-9H2,1-3H3,(H,16,18)(H,17,19)
InChIKeyLDYXYIMXSVHNAR-UHFFFAOYSA-N
XLogP6.59
TPSA222.32 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500776.88
LogP ≤ 56.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

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CID 156808117
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CID 6437504
2-azidoethyl N-[3-(2-azidoethoxycarbonylamino)-4-methylphenyl]carbamate
CID 90222016
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CID 102261287
propyl N-[2-methyl-5-(methylcarbamoyl)phenyl]carbamate
CID 112738727
2-methylbut-3-enyl N-[5-(but-3-enoxycarbonylamino)-2-methylphenyl]carbamate
CID 59049064
[4-(propoxycarbonylamino)phenyl]carbamic acid
CID 70130219
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Frequently Asked Questions

What is the IUPAC name of 2-O,4-O-bis(2-hydroxybutyl) 1-O,5-O-dipropyl benzene-1,2,4,5-tetracarboxylate;propyl N-[2-methyl-5-(propoxycarbonylamino)phenyl]carbamate?
The IUPAC name of 2-O,4-O-bis(2-hydroxybutyl) 1-O,5-O-dipropyl benzene-1,2,4,5-tetracarboxylate;propyl N-[2-methyl-5-(propoxycarbonylamino)phenyl]carbamate (CID 159322744) is 2-O,4-O-bis(2-hydroxybutyl) 1-O,5-O-dipropyl benzene-1,2,4,5-tetracarboxylate;propyl N-[2-methyl-5-(propoxycarbonylamino)phenyl]carbamate.
What is the SMILES notation for 2-O,4-O-bis(2-hydroxybutyl) 1-O,5-O-dipropyl benzene-1,2,4,5-tetracarboxylate;propyl N-[2-methyl-5-(propoxycarbonylamino)phenyl]carbamate?
The canonical SMILES for 2-O,4-O-bis(2-hydroxybutyl) 1-O,5-O-dipropyl benzene-1,2,4,5-tetracarboxylate;propyl N-[2-methyl-5-(propoxycarbonylamino)phenyl]carbamate is CCCOC(=O)Nc1ccc(C)c(NC(=O)OCCC)c1.CCCOC(=O)c1cc(C(=O)OCCC)c(C(=O)OCC(O)CC)cc1C(=O)OCC(O)CC.
What is the InChIKey of 2-O,4-O-bis(2-hydroxybutyl) 1-O,5-O-dipropyl benzene-1,2,4,5-tetracarboxylate;propyl N-[2-methyl-5-(propoxycarbonylamino)phenyl]carbamate?
The InChIKey is LDYXYIMXSVHNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O10.C15H22N2O4/c1-5-9-31-21(27)17-11-18(22(28)32-10-6-2)20(24(30)34-14-16(26)8-4)12-19(17)23(29)33-13-15(25)7-3;1-4-8-20-14(18)16-12-7-6-11(3)13(10-12)17-15(19)21-9-5-2/h11-12,15-16,25-26H,5-10,13-14H2,1-4H3;6-7,10H,4-5,8-9H2,1-3H3,(H,16,18)(H,17,19).
What are the key properties of 2-O,4-O-bis(2-hydroxybutyl) 1-O,5-O-dipropyl benzene-1,2,4,5-tetracarboxylate;propyl N-[2-methyl-5-(propoxycarbonylamino)phenyl]carbamate?
2-O,4-O-bis(2-hydroxybutyl) 1-O,5-O-dipropyl benzene-1,2,4,5-tetracarboxylate;propyl N-[2-methyl-5-(propoxycarbonylamino)phenyl]carbamate has a molecular weight of 776.88 g/mol, XLogP of 6.59, 20 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O,4-O-bis(2-hydroxybutyl) 1-O,5-O-dipropyl benzene-1,2,4,5-tetracarboxylate;propyl N-[2-methyl-5-(propoxycarbonylamino)phenyl]carbamate is sourced from PubChem (CID 159322744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).