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

C26H25NO6 — CID 159846227

IUPAC1-O-[2-(phenoxycarbonylamino)ethyl] 4-O-phenyl 2-benzylbutanedioate
SMILESO=C(CC(Cc1ccccc1)C(=O)OCCNC(=O)Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C26H25NO6/c28-24(32-22-12-6-2-7-13-22)19-21(18-20-10-4-1-5-11-20)25(29)31-17-16-27-26(30)33-23-14-8-3-9-15-23/h1-15,21H,16-19H2,(H,27,30)
InChIKeyNPIKOKYHWCFEEP-UHFFFAOYSA-N
MW447.49 g/mol
LogP4.17
Rot. Bonds10

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

1-O-[2-(phenoxycarbonylamino)ethyl] 4-O-phenyl 2-benzylbutanedioate (PubChem CID 159846227) has the molecular formula C26H25NO6 and a molecular weight of 447.49 g/mol. Its IUPAC name is 1-O-[2-(phenoxycarbonylamino)ethyl] 4-O-phenyl 2-benzylbutanedioate.

Molecular Properties

Compound Name1-O-[2-(phenoxycarbonylamino)ethyl] 4-O-phenyl 2-benzylbutanedioate
PubChem CID159846227
Molecular FormulaC26H25NO6
Molecular Weight447.49 g/mol
Exact Mass447.17
IUPAC Name1-O-[2-(phenoxycarbonylamino)ethyl] 4-O-phenyl 2-benzylbutanedioate
SMILESO=C(CC(Cc1ccccc1)C(=O)OCCNC(=O)Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C26H25NO6/c28-24(32-22-12-6-2-7-13-22)19-21(18-20-10-4-1-5-11-20)25(29)31-17-16-27-26(30)33-23-14-8-3-9-15-23/h1-15,21H,16-19H2,(H,27,30)
InChIKeyNPIKOKYHWCFEEP-UHFFFAOYSA-N
XLogP4.17
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.17
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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Related Compounds

2-(phenoxycarbonylamino)ethyl 2-(phenoxycarbonylamino)-3-phenylpropanoate
CID 146513968
1-O-[2-(phenoxycarbonylamino)ethyl] 4-O-phenyl 2-butan-2-ylbutanedioate
CID 161475773
diethyl (2S)-2-benzylbutanedioate
CID 24748926
phenyl N-(2-phenylethyl)carbamate
CID 12632743
bis(4-nitrophenyl) (2R)-2-benzylbutanedioate
CID 15816859
dihexyl 2-benzylbutanedioate
CID 71443446
phenyl N-(2-hydroxyethyl)carbamate
CID 10932043
phenyl N-[2-(benzylamino)ethyl]carbamate
CID 59371189
phenyl N-(2-nitrooxyethyl)carbamate
CID 15839956
phenyl 3-methoxy-4-phenylbutanoate
CID 174617956
2-O,4-O-bis(4-oxo-4-phenoxybutyl) 1-O-phenyl butane-1,2,4-tricarboxylate
CID 153042578
(3R)-3-benzyl-4-ethoxy-4-oxobutanoic acid
CID 15021598

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(phenoxycarbonylamino)ethyl] 4-O-phenyl 2-benzylbutanedioate?
The IUPAC name of 1-O-[2-(phenoxycarbonylamino)ethyl] 4-O-phenyl 2-benzylbutanedioate (CID 159846227) is 1-O-[2-(phenoxycarbonylamino)ethyl] 4-O-phenyl 2-benzylbutanedioate.
What is the SMILES notation for 1-O-[2-(phenoxycarbonylamino)ethyl] 4-O-phenyl 2-benzylbutanedioate?
The canonical SMILES for 1-O-[2-(phenoxycarbonylamino)ethyl] 4-O-phenyl 2-benzylbutanedioate is O=C(CC(Cc1ccccc1)C(=O)OCCNC(=O)Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of 1-O-[2-(phenoxycarbonylamino)ethyl] 4-O-phenyl 2-benzylbutanedioate?
The InChIKey is NPIKOKYHWCFEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO6/c28-24(32-22-12-6-2-7-13-22)19-21(18-20-10-4-1-5-11-20)25(29)31-17-16-27-26(30)33-23-14-8-3-9-15-23/h1-15,21H,16-19H2,(H,27,30).
What are the key properties of 1-O-[2-(phenoxycarbonylamino)ethyl] 4-O-phenyl 2-benzylbutanedioate?
1-O-[2-(phenoxycarbonylamino)ethyl] 4-O-phenyl 2-benzylbutanedioate has a molecular weight of 447.49 g/mol, XLogP of 4.17, 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-benzylbutanedioate is sourced from PubChem (CID 159846227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).