1-O-[2-(phenoxycarbonylamino)ethyl] 4-O-phenyl 2-butan-2-ylbutanedioate

C23H27NO6 — CID 161475773

IUPAC1-O-[2-(phenoxycarbonylamino)ethyl] 4-O-phenyl 2-butan-2-ylbutanedioate
SMILESCCC(C)C(CC(=O)Oc1ccccc1)C(=O)OCCNC(=O)Oc1ccccc1
InChIInChI=1S/C23H27NO6/c1-3-17(2)20(16-21(25)29-18-10-6-4-7-11-18)22(26)28-15-14-24-23(27)30-19-12-8-5-9-13-19/h4-13,17,20H,3,14-16H2,1-2H3,(H,24,27)
InChIKeyWDRPEPALCGGSKD-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.98
Rot. Bonds10

About 1-O-[2-(phenoxycarbonylamino)ethyl] 4-O-phenyl 2-butan-2-ylbutanedioate

1-O-[2-(phenoxycarbonylamino)ethyl] 4-O-phenyl 2-butan-2-ylbutanedioate (PubChem CID 161475773) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is 1-O-[2-(phenoxycarbonylamino)ethyl] 4-O-phenyl 2-butan-2-ylbutanedioate.

Molecular Properties

Compound Name1-O-[2-(phenoxycarbonylamino)ethyl] 4-O-phenyl 2-butan-2-ylbutanedioate
PubChem CID161475773
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Name1-O-[2-(phenoxycarbonylamino)ethyl] 4-O-phenyl 2-butan-2-ylbutanedioate
SMILESCCC(C)C(CC(=O)Oc1ccccc1)C(=O)OCCNC(=O)Oc1ccccc1
InChIInChI=1S/C23H27NO6/c1-3-17(2)20(16-21(25)29-18-10-6-4-7-11-18)22(26)28-15-14-24-23(27)30-19-12-8-5-9-13-19/h4-13,17,20H,3,14-16H2,1-2H3,(H,24,27)
InChIKeyWDRPEPALCGGSKD-UHFFFAOYSA-N
XLogP3.98
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(phenoxycarbonylamino)ethyl] 4-O-phenyl 2-butan-2-ylbutanedioate?
The IUPAC name of 1-O-[2-(phenoxycarbonylamino)ethyl] 4-O-phenyl 2-butan-2-ylbutanedioate (CID 161475773) is 1-O-[2-(phenoxycarbonylamino)ethyl] 4-O-phenyl 2-butan-2-ylbutanedioate.
What is the SMILES notation for 1-O-[2-(phenoxycarbonylamino)ethyl] 4-O-phenyl 2-butan-2-ylbutanedioate?
The canonical SMILES for 1-O-[2-(phenoxycarbonylamino)ethyl] 4-O-phenyl 2-butan-2-ylbutanedioate is CCC(C)C(CC(=O)Oc1ccccc1)C(=O)OCCNC(=O)Oc1ccccc1.
What is the InChIKey of 1-O-[2-(phenoxycarbonylamino)ethyl] 4-O-phenyl 2-butan-2-ylbutanedioate?
The InChIKey is WDRPEPALCGGSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO6/c1-3-17(2)20(16-21(25)29-18-10-6-4-7-11-18)22(26)28-15-14-24-23(27)30-19-12-8-5-9-13-19/h4-13,17,20H,3,14-16H2,1-2H3,(H,24,27).
What are the key properties of 1-O-[2-(phenoxycarbonylamino)ethyl] 4-O-phenyl 2-butan-2-ylbutanedioate?
1-O-[2-(phenoxycarbonylamino)ethyl] 4-O-phenyl 2-butan-2-ylbutanedioate has a molecular weight of 413.47 g/mol, XLogP of 3.98, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(phenoxycarbonylamino)ethyl] 4-O-phenyl 2-butan-2-ylbutanedioate is sourced from PubChem (CID 161475773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).