[4-[(2S,6S)-6-[(4-fluorophenoxy)methyl]oxan-2-yl]but-3-ynyl-phenoxycarbonylamino] phenyl carbonate

C30H28FNO7 — CID 20588443

IUPAC[4-[(2S,6S)-6-[(4-fluorophenoxy)methyl]oxan-2-yl]but-3-ynyl-phenoxycarbonylamino] phenyl carbonate
SMILESO=C(Oc1ccccc1)ON(CCC#C[C@@H]1CCC[C@@H](COc2ccc(F)cc2)O1)C(=O)Oc1ccccc1
InChIInChI=1S/C30H28FNO7/c31-23-17-19-24(20-18-23)35-22-28-16-9-15-25(36-28)14-7-8-21-32(29(33)37-26-10-3-1-4-11-26)39-30(34)38-27-12-5-2-6-13-27/h1-6,10-13,17-20,25,28H,8-9,15-16,21-22H2/t25-,28+/m1/s1
InChIKeyBIWHRXRRBMUOSW-NAKRPHOHSA-N
MW533.55 g/mol
LogP6.17
Rot. Bonds7

About [4-[(2S,6S)-6-[(4-fluorophenoxy)methyl]oxan-2-yl]but-3-ynyl-phenoxycarbonylamino] phenyl carbonate

[4-[(2S,6S)-6-[(4-fluorophenoxy)methyl]oxan-2-yl]but-3-ynyl-phenoxycarbonylamino] phenyl carbonate (PubChem CID 20588443) has the molecular formula C30H28FNO7 and a molecular weight of 533.55 g/mol. Its IUPAC name is [4-[(2S,6S)-6-[(4-fluorophenoxy)methyl]oxan-2-yl]but-3-ynyl-phenoxycarbonylamino] phenyl carbonate.

Molecular Properties

Compound Name[4-[(2S,6S)-6-[(4-fluorophenoxy)methyl]oxan-2-yl]but-3-ynyl-phenoxycarbonylamino] phenyl carbonate
PubChem CID20588443
Molecular FormulaC30H28FNO7
Molecular Weight533.55 g/mol
Exact Mass533.18
IUPAC Name[4-[(2S,6S)-6-[(4-fluorophenoxy)methyl]oxan-2-yl]but-3-ynyl-phenoxycarbonylamino] phenyl carbonate
SMILESO=C(Oc1ccccc1)ON(CCC#C[C@@H]1CCC[C@@H](COc2ccc(F)cc2)O1)C(=O)Oc1ccccc1
InChIInChI=1S/C30H28FNO7/c31-23-17-19-24(20-18-23)35-22-28-16-9-15-25(36-28)14-7-8-21-32(29(33)37-26-10-3-1-4-11-26)39-30(34)38-27-12-5-2-6-13-27/h1-6,10-13,17-20,25,28H,8-9,15-16,21-22H2/t25-,28+/m1/s1
InChIKeyBIWHRXRRBMUOSW-NAKRPHOHSA-N
XLogP6.17
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.55
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [4-[(2S,6S)-6-[(4-fluorophenoxy)methyl]oxan-2-yl]but-3-ynyl-phenoxycarbonylamino] phenyl carbonate with MolForge

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Related Compounds

4-[(2S,6S)-6-[(4-fluorophenoxy)methyl]oxan-2-yl]but-3-yn-1-ol
CID 15471017
N-[4-[(2S,5S)-5-[(4-fluorophenoxy)methyl]oxolan-2-yl]but-3-ynyl]-N-hydroxyacetamide
CID 59882691
4-[5-[(4-fluorophenoxy)methyl]oxolan-2-yl]but-3-ynyl oxane-2-carboxylate
CID 70125665
(4-fluorophenyl) phenyl carbonate
CID 555788
4-[(2R,5S)-5-[(4-fluorophenoxy)methyl]oxolan-2-yl]but-2-yn-1-ol
CID 70006094
4-[(2S,5S)-5-[(4-fluorophenoxy)methyl]oxolan-2-yl]but-2-yn-1-ol
CID 70006099
phenyl N-[2-(4-fluorophenoxy)ethyl]-N-methylcarbamate
CID 60676113
1-[4-[(2R,3S,4R,5R)-5-[(4-fluorophenoxy)methyl]-3,4-dihydroxyoxolan-2-yl]but-3-ynyl]-1-hydroxyurea
CID 102211135
N-[4-[[6-[1-(4-fluorophenyl)propoxy]oxan-2-yl]methoxy]phenyl]acetamide
CID 173435568
2-[(4-fluorophenoxy)methyl]-5-methanidyloxolane;tungsten(2+)
CID 20590710
N-[4-[[(2R,6R)-6-[3-chloro-1-(4-fluorophenyl)propoxy]oxan-2-yl]methoxy]phenyl]acetamide
CID 13261947
2-(4-fluorophenoxy)-N-(oxolan-2-ylmethyl)-N-phenylacetamide
CID 110753047

Frequently Asked Questions

What is the IUPAC name of [4-[(2S,6S)-6-[(4-fluorophenoxy)methyl]oxan-2-yl]but-3-ynyl-phenoxycarbonylamino] phenyl carbonate?
The IUPAC name of [4-[(2S,6S)-6-[(4-fluorophenoxy)methyl]oxan-2-yl]but-3-ynyl-phenoxycarbonylamino] phenyl carbonate (CID 20588443) is [4-[(2S,6S)-6-[(4-fluorophenoxy)methyl]oxan-2-yl]but-3-ynyl-phenoxycarbonylamino] phenyl carbonate.
What is the SMILES notation for [4-[(2S,6S)-6-[(4-fluorophenoxy)methyl]oxan-2-yl]but-3-ynyl-phenoxycarbonylamino] phenyl carbonate?
The canonical SMILES for [4-[(2S,6S)-6-[(4-fluorophenoxy)methyl]oxan-2-yl]but-3-ynyl-phenoxycarbonylamino] phenyl carbonate is O=C(Oc1ccccc1)ON(CCC#C[C@@H]1CCC[C@@H](COc2ccc(F)cc2)O1)C(=O)Oc1ccccc1.
What is the InChIKey of [4-[(2S,6S)-6-[(4-fluorophenoxy)methyl]oxan-2-yl]but-3-ynyl-phenoxycarbonylamino] phenyl carbonate?
The InChIKey is BIWHRXRRBMUOSW-NAKRPHOHSA-N. The full InChI is InChI=1S/C30H28FNO7/c31-23-17-19-24(20-18-23)35-22-28-16-9-15-25(36-28)14-7-8-21-32(29(33)37-26-10-3-1-4-11-26)39-30(34)38-27-12-5-2-6-13-27/h1-6,10-13,17-20,25,28H,8-9,15-16,21-22H2/t25-,28+/m1/s1.
What are the key properties of [4-[(2S,6S)-6-[(4-fluorophenoxy)methyl]oxan-2-yl]but-3-ynyl-phenoxycarbonylamino] phenyl carbonate?
[4-[(2S,6S)-6-[(4-fluorophenoxy)methyl]oxan-2-yl]but-3-ynyl-phenoxycarbonylamino] phenyl carbonate has a molecular weight of 533.55 g/mol, XLogP of 6.17, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S,6S)-6-[(4-fluorophenoxy)methyl]oxan-2-yl]but-3-ynyl-phenoxycarbonylamino] phenyl carbonate is sourced from PubChem (CID 20588443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).