[4-[5-[(E)-hept-1-enyl]-1,3-dioxan-2-yl]phenyl] 5-amino-4-[(2R)-2-fluorohexanoyl]oxy-2-nitrobenzoate

C30H37FN2O8 — CID 18654229

IUPAC[4-[5-[(E)-hept-1-enyl]-1,3-dioxan-2-yl]phenyl] 5-amino-4-[(2R)-2-fluorohexanoyl]oxy-2-nitrobenzoate
SMILESCCCCC/C=C/C1COC(c2ccc(OC(=O)c3cc(N)c(OC(=O)[C@H](F)CCCC)cc3[N+](=O)[O-])cc2)OC1
InChIInChI=1S/C30H37FN2O8/c1-3-5-7-8-9-10-20-18-38-30(39-19-20)21-12-14-22(15-13-21)40-28(34)23-16-25(32)27(17-26(23)33(36)37)41-29(35)24(31)11-6-4-2/h9-10,12-17,20,24,30H,3-8,11,18-19,32H2,1-2H3/b10-9+/t20?,24-,30?/m1/s1
InChIKeyDNWYLWAUEPNZAU-RRXKXTKKSA-N
MW572.63 g/mol
LogP6.63
Rot. Bonds14

About [4-[5-[(E)-hept-1-enyl]-1,3-dioxan-2-yl]phenyl] 5-amino-4-[(2R)-2-fluorohexanoyl]oxy-2-nitrobenzoate

[4-[5-[(E)-hept-1-enyl]-1,3-dioxan-2-yl]phenyl] 5-amino-4-[(2R)-2-fluorohexanoyl]oxy-2-nitrobenzoate (PubChem CID 18654229) has the molecular formula C30H37FN2O8 and a molecular weight of 572.63 g/mol. Its IUPAC name is [4-[5-[(E)-hept-1-enyl]-1,3-dioxan-2-yl]phenyl] 5-amino-4-[(2R)-2-fluorohexanoyl]oxy-2-nitrobenzoate.

Molecular Properties

Compound Name[4-[5-[(E)-hept-1-enyl]-1,3-dioxan-2-yl]phenyl] 5-amino-4-[(2R)-2-fluorohexanoyl]oxy-2-nitrobenzoate
PubChem CID18654229
Molecular FormulaC30H37FN2O8
Molecular Weight572.63 g/mol
Exact Mass572.25
IUPAC Name[4-[5-[(E)-hept-1-enyl]-1,3-dioxan-2-yl]phenyl] 5-amino-4-[(2R)-2-fluorohexanoyl]oxy-2-nitrobenzoate
SMILESCCCCC/C=C/C1COC(c2ccc(OC(=O)c3cc(N)c(OC(=O)[C@H](F)CCCC)cc3[N+](=O)[O-])cc2)OC1
InChIInChI=1S/C30H37FN2O8/c1-3-5-7-8-9-10-20-18-38-30(39-19-20)21-12-14-22(15-13-21)40-28(34)23-16-25(32)27(17-26(23)33(36)37)41-29(35)24(31)11-6-4-2/h9-10,12-17,20,24,30H,3-8,11,18-19,32H2,1-2H3/b10-9+/t20?,24-,30?/m1/s1
InChIKeyDNWYLWAUEPNZAU-RRXKXTKKSA-N
XLogP6.63
TPSA140.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.63
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(5-decyl-1,3-dioxan-2-yl)phenyl] 5-amino-2-nitro-4-octan-2-yloxybenzoate
CID 22131825
[4-[5-(5-heptyl-1,3-dioxan-2-yl)-2-pyridinyl]phenyl] 2-amino-4-[(2R)-2-fluorohexanoyl]oxy-5-nitrobenzoate
CID 18654212
[4-(5-heptylpyrimidin-2-yl)phenyl] 5-amino-2-nitro-4-[(2R)-octan-2-yl]oxybenzoate
CID 18654211
(4-nitrophenyl) 2-(4-butylphenyl)-1,3-dioxane-5-carboxylate
CID 18598198
[4-(4-dec-9-enoxyphenyl)phenyl] 2-amino-5-nitro-4-(3-octoxypropanoyloxy)benzoate
CID 70296235
5-amino-2-nitro-4-octoxybenzoic acid
CID 22131796
(4-nitrophenyl) (2E,4E)-dodeca-2,4-dienoate
CID 10781739
[4-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]phenyl] 3-cyano-4-dodecoxybenzoate
CID 54235132
(4-decylphenyl) 2,4-dinitrobenzoate
CID 4236169
5-pent-1-enyl-2-(4-propylphenyl)-1,3-dioxane
CID 54332797
[4-(4-dodecoxyphenyl)cyclohexyl] (2S)-2-fluorohexanoate
CID 56633428
[4-(4-cyanophenyl)phenyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 18224920

Frequently Asked Questions

What is the IUPAC name of [4-[5-[(E)-hept-1-enyl]-1,3-dioxan-2-yl]phenyl] 5-amino-4-[(2R)-2-fluorohexanoyl]oxy-2-nitrobenzoate?
The IUPAC name of [4-[5-[(E)-hept-1-enyl]-1,3-dioxan-2-yl]phenyl] 5-amino-4-[(2R)-2-fluorohexanoyl]oxy-2-nitrobenzoate (CID 18654229) is [4-[5-[(E)-hept-1-enyl]-1,3-dioxan-2-yl]phenyl] 5-amino-4-[(2R)-2-fluorohexanoyl]oxy-2-nitrobenzoate.
What is the SMILES notation for [4-[5-[(E)-hept-1-enyl]-1,3-dioxan-2-yl]phenyl] 5-amino-4-[(2R)-2-fluorohexanoyl]oxy-2-nitrobenzoate?
The canonical SMILES for [4-[5-[(E)-hept-1-enyl]-1,3-dioxan-2-yl]phenyl] 5-amino-4-[(2R)-2-fluorohexanoyl]oxy-2-nitrobenzoate is CCCCC/C=C/C1COC(c2ccc(OC(=O)c3cc(N)c(OC(=O)[C@H](F)CCCC)cc3[N+](=O)[O-])cc2)OC1.
What is the InChIKey of [4-[5-[(E)-hept-1-enyl]-1,3-dioxan-2-yl]phenyl] 5-amino-4-[(2R)-2-fluorohexanoyl]oxy-2-nitrobenzoate?
The InChIKey is DNWYLWAUEPNZAU-RRXKXTKKSA-N. The full InChI is InChI=1S/C30H37FN2O8/c1-3-5-7-8-9-10-20-18-38-30(39-19-20)21-12-14-22(15-13-21)40-28(34)23-16-25(32)27(17-26(23)33(36)37)41-29(35)24(31)11-6-4-2/h9-10,12-17,20,24,30H,3-8,11,18-19,32H2,1-2H3/b10-9+/t20?,24-,30?/m1/s1.
What are the key properties of [4-[5-[(E)-hept-1-enyl]-1,3-dioxan-2-yl]phenyl] 5-amino-4-[(2R)-2-fluorohexanoyl]oxy-2-nitrobenzoate?
[4-[5-[(E)-hept-1-enyl]-1,3-dioxan-2-yl]phenyl] 5-amino-4-[(2R)-2-fluorohexanoyl]oxy-2-nitrobenzoate has a molecular weight of 572.63 g/mol, XLogP of 6.63, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[(E)-hept-1-enyl]-1,3-dioxan-2-yl]phenyl] 5-amino-4-[(2R)-2-fluorohexanoyl]oxy-2-nitrobenzoate is sourced from PubChem (CID 18654229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).