[(1S,2R,3E,5E)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2,5-dimethyl-7-oxohepta-3,5-dienyl] N-(2,4-difluorophenyl)carbamate

C24H26F2N2O6 — CID 23846796

IUPAC[(1S,2R,3E,5E)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2,5-dimethyl-7-oxohepta-3,5-dienyl] N-(2,4-difluorophenyl)carbamate
SMILESCC(/C=C/[C@@H](C)[C@H](OC(=O)Nc1ccc(F)cc1F)c1ccc(OCCO)cc1)=C\C(=O)NO
InChIInChI=1S/C24H26F2N2O6/c1-15(13-22(30)28-32)3-4-16(2)23(17-5-8-19(9-6-17)33-12-11-29)34-24(31)27-21-10-7-18(25)14-20(21)26/h3-10,13-14,16,23,29,32H,11-12H2,1-2H3,(H,27,31)(H,28,30)/b4-3+,15-13+/t16-,23+/m1/s1
InChIKeyJIPVKPWKCPHIPJ-VLDWAQLESA-N
MW476.48 g/mol
LogP4.27
Rot. Bonds10

About [(1S,2R,3E,5E)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2,5-dimethyl-7-oxohepta-3,5-dienyl] N-(2,4-difluorophenyl)carbamate

[(1S,2R,3E,5E)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2,5-dimethyl-7-oxohepta-3,5-dienyl] N-(2,4-difluorophenyl)carbamate (PubChem CID 23846796) has the molecular formula C24H26F2N2O6 and a molecular weight of 476.48 g/mol. Its IUPAC name is [(1S,2R,3E,5E)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2,5-dimethyl-7-oxohepta-3,5-dienyl] N-(2,4-difluorophenyl)carbamate.

Molecular Properties

Compound Name[(1S,2R,3E,5E)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2,5-dimethyl-7-oxohepta-3,5-dienyl] N-(2,4-difluorophenyl)carbamate
PubChem CID23846796
Molecular FormulaC24H26F2N2O6
Molecular Weight476.48 g/mol
Exact Mass476.18
IUPAC Name[(1S,2R,3E,5E)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2,5-dimethyl-7-oxohepta-3,5-dienyl] N-(2,4-difluorophenyl)carbamate
SMILESCC(/C=C/[C@@H](C)[C@H](OC(=O)Nc1ccc(F)cc1F)c1ccc(OCCO)cc1)=C\C(=O)NO
InChIInChI=1S/C24H26F2N2O6/c1-15(13-22(30)28-32)3-4-16(2)23(17-5-8-19(9-6-17)33-12-11-29)34-24(31)27-21-10-7-18(25)14-20(21)26/h3-10,13-14,16,23,29,32H,11-12H2,1-2H3,(H,27,31)(H,28,30)/b4-3+,15-13+/t16-,23+/m1/s1
InChIKeyJIPVKPWKCPHIPJ-VLDWAQLESA-N
XLogP4.27
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.48
LogP ≤ 54.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(1S,2R,3E,5E)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2,5-dimethyl-7-oxohepta-3,5-dienyl] N-(2,4-difluorophenyl)carbamate with MolForge

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Related Compounds

[(E,1R,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-3,4-dimethyl-5-oxopent-3-enyl] N-(2,4-difluorophenyl)carbamate
CID 23789274
ethyl (2E,4E,6R,7R)-7-[(2,4-difluorophenyl)carbamoyloxy]-7-[4-(2-hydroxyethoxy)phenyl]-3,5,6-trimethylhepta-2,4-dienoate
CID 23902585
[(1S,3E,5E)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-3-methyl-7-oxohepta-3,5-dienyl] N-(2,4-difluorophenyl)carbamate
CID 23874716
(2E,4E,6R,7S)-N,7-dihydroxy-7-[4-(2-hydroxyethoxy)phenyl]-3,6-dimethylhepta-2,4-dienamide
CID 23789283
prop-2-enyl (E,6S,7S)-7-[(2,4-difluorophenyl)carbamoyloxy]-7-[4-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoate
CID 23930543
[(E,1S,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23836890
prop-2-enyl (E,5R)-5-[(2,4-difluorophenyl)carbamoyloxy]-5-[4-(2-hydroxyethoxy)phenyl]-3-methylpent-2-enoate
CID 23789198
ethyl (E,5S)-5-[(2,4-difluorophenyl)carbamoyloxy]-5-[4-(2-hydroxyethoxy)phenyl]-2,3-dimethylpent-2-enoate
CID 23958403
[(E,1R,2R)-5-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate
CID 23948934
prop-2-enyl (E,7S)-7-[(2,4-difluorophenyl)carbamoyloxy]-7-[4-(2-hydroxyethoxy)phenyl]hept-2-enoate
CID 23760260
[(E,1S,2R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23779217
[(E,1R,2S)-1-(3-fluoro-4-hydroxyphenyl)-5-(hydroxyamino)-2-methyl-5-oxopent-3-enyl] N-naphthalen-1-ylcarbamate
CID 23778973

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3E,5E)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2,5-dimethyl-7-oxohepta-3,5-dienyl] N-(2,4-difluorophenyl)carbamate?
The IUPAC name of [(1S,2R,3E,5E)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2,5-dimethyl-7-oxohepta-3,5-dienyl] N-(2,4-difluorophenyl)carbamate (CID 23846796) is [(1S,2R,3E,5E)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2,5-dimethyl-7-oxohepta-3,5-dienyl] N-(2,4-difluorophenyl)carbamate.
What is the SMILES notation for [(1S,2R,3E,5E)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2,5-dimethyl-7-oxohepta-3,5-dienyl] N-(2,4-difluorophenyl)carbamate?
The canonical SMILES for [(1S,2R,3E,5E)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2,5-dimethyl-7-oxohepta-3,5-dienyl] N-(2,4-difluorophenyl)carbamate is CC(/C=C/[C@@H](C)[C@H](OC(=O)Nc1ccc(F)cc1F)c1ccc(OCCO)cc1)=C\C(=O)NO.
What is the InChIKey of [(1S,2R,3E,5E)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2,5-dimethyl-7-oxohepta-3,5-dienyl] N-(2,4-difluorophenyl)carbamate?
The InChIKey is JIPVKPWKCPHIPJ-VLDWAQLESA-N. The full InChI is InChI=1S/C24H26F2N2O6/c1-15(13-22(30)28-32)3-4-16(2)23(17-5-8-19(9-6-17)33-12-11-29)34-24(31)27-21-10-7-18(25)14-20(21)26/h3-10,13-14,16,23,29,32H,11-12H2,1-2H3,(H,27,31)(H,28,30)/b4-3+,15-13+/t16-,23+/m1/s1.
What are the key properties of [(1S,2R,3E,5E)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2,5-dimethyl-7-oxohepta-3,5-dienyl] N-(2,4-difluorophenyl)carbamate?
[(1S,2R,3E,5E)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2,5-dimethyl-7-oxohepta-3,5-dienyl] N-(2,4-difluorophenyl)carbamate has a molecular weight of 476.48 g/mol, XLogP of 4.27, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3E,5E)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2,5-dimethyl-7-oxohepta-3,5-dienyl] N-(2,4-difluorophenyl)carbamate is sourced from PubChem (CID 23846796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).