(E)-3-(3,4-dichlorophenyl)-N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-2-enamide

C15H17Cl2NO5 — CID 127052625

IUPAC(E)-3-(3,4-dichlorophenyl)-N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H17Cl2NO5/c16-9-3-1-8(5-10(9)17)2-4-13(20)18-11-7-23-12(6-19)15(22)14(11)21/h1-5,11-12,14-15,19,21-22H,6-7H2,(H,18,20)/b4-2+/t11-,12+,14+,15+/m0/s1
InChIKeyMDRADRFVHCEAIO-ALMBQQNPSA-N
MW362.21 g/mol
LogP0.60
Rot. Bonds4

About (E)-3-(3,4-dichlorophenyl)-N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-2-enamide

(E)-3-(3,4-dichlorophenyl)-N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-2-enamide (PubChem CID 127052625) has the molecular formula C15H17Cl2NO5 and a molecular weight of 362.21 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-2-enamide
PubChem CID127052625
Molecular FormulaC15H17Cl2NO5
Molecular Weight362.21 g/mol
Exact Mass361.05
IUPAC Name(E)-3-(3,4-dichlorophenyl)-N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H17Cl2NO5/c16-9-3-1-8(5-10(9)17)2-4-13(20)18-11-7-23-12(6-19)15(22)14(11)21/h1-5,11-12,14-15,19,21-22H,6-7H2,(H,18,20)/b4-2+/t11-,12+,14+,15+/m0/s1
InChIKeyMDRADRFVHCEAIO-ALMBQQNPSA-N
XLogP0.60
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.21
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3,4-dichlorophenyl)-N-[(2S,3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-2-enamide
CID 67974534
(E)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 20613755
(E)-3-(3,4-dichlorophenyl)-N-(1-propylpiperidin-4-yl)prop-2-enamide
CID 9264869
N-[(2S,3R,4R,5S,6R)-6-(aminomethyl)-4,5-dihydroxy-2-methoxyoxan-3-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 123260350
(E)-3-(3-chloro-4-fluorophenyl)-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 43388724
(E)-3-(3,4-dichlorophenyl)-N-(3-hydroxypropyl)prop-2-enamide
CID 43417822
(E)-N-[(1R)-1-cyclopropylethyl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 9478763
3-(3,4-dichlorophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79410291
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 86932537
3-(3,4-dichlorophenyl)-N-prop-2-enylprop-2-enamide
CID 2933752
(E)-3-(3,4-dichlorophenyl)-N-[(3R,4R,5S,6R)-6-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]-2,4,5-trihydroxyoxan-3-yl]prop-2-enamide
CID 57411564
(E)-1-(3,4-dichlorophenyl)-4-methylpent-1-en-3-one
CID 6284815

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-2-enamide (CID 127052625) is (E)-3-(3,4-dichlorophenyl)-N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-2-enamide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-2-enamide?
The InChIKey is MDRADRFVHCEAIO-ALMBQQNPSA-N. The full InChI is InChI=1S/C15H17Cl2NO5/c16-9-3-1-8(5-10(9)17)2-4-13(20)18-11-7-23-12(6-19)15(22)14(11)21/h1-5,11-12,14-15,19,21-22H,6-7H2,(H,18,20)/b4-2+/t11-,12+,14+,15+/m0/s1.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-2-enamide has a molecular weight of 362.21 g/mol, XLogP of 0.60, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichlorophenyl)-N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-2-enamide is sourced from PubChem (CID 127052625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).