(2S,3R,4R,5S,6S)-2-[4-chloro-3-[C-(4-ethoxyphenyl)-N-propylcarbonimidoyl]phenyl]-6-methoxyoxane-3,4,5-triol

C24H30ClNO6 — CID 87274444

IUPAC(2S,3R,4R,5S,6S)-2-[4-chloro-3-[C-(4-ethoxyphenyl)-N-propylcarbonimidoyl]phenyl]-6-methoxyoxane-3,4,5-triol
SMILESCCC/N=C(\c1ccc(OCC)cc1)c1cc([C@@H]2O[C@H](OC)[C@@H](O)[C@H](O)[C@H]2O)ccc1Cl
InChIInChI=1S/C24H30ClNO6/c1-4-12-26-19(14-6-9-16(10-7-14)31-5-2)17-13-15(8-11-18(17)25)23-21(28)20(27)22(29)24(30-3)32-23/h6-11,13,20-24,27-29H,4-5,12H2,1-3H3/b26-19+/t20-,21-,22+,23+,24+/m1/s1
InChIKeyLHLWBFUMXCKQKC-XGLUGXIJSA-N
MW463.96 g/mol
LogP3.11
Rot. Bonds8

About (2S,3R,4R,5S,6S)-2-[4-chloro-3-[C-(4-ethoxyphenyl)-N-propylcarbonimidoyl]phenyl]-6-methoxyoxane-3,4,5-triol

(2S,3R,4R,5S,6S)-2-[4-chloro-3-[C-(4-ethoxyphenyl)-N-propylcarbonimidoyl]phenyl]-6-methoxyoxane-3,4,5-triol (PubChem CID 87274444) has the molecular formula C24H30ClNO6 and a molecular weight of 463.96 g/mol. Its IUPAC name is (2S,3R,4R,5S,6S)-2-[4-chloro-3-[C-(4-ethoxyphenyl)-N-propylcarbonimidoyl]phenyl]-6-methoxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6S)-2-[4-chloro-3-[C-(4-ethoxyphenyl)-N-propylcarbonimidoyl]phenyl]-6-methoxyoxane-3,4,5-triol
PubChem CID87274444
Molecular FormulaC24H30ClNO6
Molecular Weight463.96 g/mol
Exact Mass463.18
IUPAC Name(2S,3R,4R,5S,6S)-2-[4-chloro-3-[C-(4-ethoxyphenyl)-N-propylcarbonimidoyl]phenyl]-6-methoxyoxane-3,4,5-triol
SMILESCCC/N=C(\c1ccc(OCC)cc1)c1cc([C@@H]2O[C@H](OC)[C@@H](O)[C@H](O)[C@H]2O)ccc1Cl
InChIInChI=1S/C24H30ClNO6/c1-4-12-26-19(14-6-9-16(10-7-14)31-5-2)17-13-15(8-11-18(17)25)23-21(28)20(27)22(29)24(30-3)32-23/h6-11,13,20-24,27-29H,4-5,12H2,1-3H3/b26-19+/t20-,21-,22+,23+,24+/m1/s1
InChIKeyLHLWBFUMXCKQKC-XGLUGXIJSA-N
XLogP3.11
TPSA100.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.96
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4R,5R,6R)-2-[4-chloro-3-[C-(4-ethoxyphenyl)-N-propylcarbonimidoyl]phenyl]-6-methoxyoxane-3,4,5-triol
CID 87190552
[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]phenyl]-(4-ethoxyphenyl)methanone
CID 45485093
(2S,3R,4R,5S,6S)-2-[4-chloro-3-[1-(4-ethoxyphenyl)-2-hydroxyethyl]phenyl]-6-methoxyoxane-3,4,5-triol
CID 67382995
[2-chloro-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-(4-ethoxyphenyl)methanone
CID 155899284
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(methoxymethyl)oxane-3,4,5-triol
CID 123557155
(3R,4R,5S,6S)-2-[4-chloro-3-[[4-[(3E)-3-methoxyiminopropoxy]phenyl]methyl]phenyl]-6-methoxyoxane-3,4,5-triol
CID 89451490
(3R,4R,5S,6S)-2-[4-chloro-3-[[4-(3-methoxyiminopropoxy)phenyl]methyl]phenyl]-6-methoxyoxane-3,4,5-triol
CID 123544026
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxane-3,4,5-triol
CID 67891757
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-sulfanyloxane-3,4,5-triol
CID 89211455
N-[2-[4-[[2-chloro-5-(3,4,5-trihydroxy-6-methoxyoxan-2-yl)phenyl]methyl]phenoxy]ethyl]methanesulfonamide
CID 75992727
[(3S,4R,5S,6S)-2,3,5-triacetyloxy-6-[4-chloro-3-(4-ethoxybenzoyl)phenyl]oxan-4-yl] acetate
CID 153338140
(2S,3R,4R,5S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(iodomethyl)oxane-3,4,5-triol
CID 58436540

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6S)-2-[4-chloro-3-[C-(4-ethoxyphenyl)-N-propylcarbonimidoyl]phenyl]-6-methoxyoxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6S)-2-[4-chloro-3-[C-(4-ethoxyphenyl)-N-propylcarbonimidoyl]phenyl]-6-methoxyoxane-3,4,5-triol (CID 87274444) is (2S,3R,4R,5S,6S)-2-[4-chloro-3-[C-(4-ethoxyphenyl)-N-propylcarbonimidoyl]phenyl]-6-methoxyoxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6S)-2-[4-chloro-3-[C-(4-ethoxyphenyl)-N-propylcarbonimidoyl]phenyl]-6-methoxyoxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6S)-2-[4-chloro-3-[C-(4-ethoxyphenyl)-N-propylcarbonimidoyl]phenyl]-6-methoxyoxane-3,4,5-triol is CCC/N=C(\c1ccc(OCC)cc1)c1cc([C@@H]2O[C@H](OC)[C@@H](O)[C@H](O)[C@H]2O)ccc1Cl.
What is the InChIKey of (2S,3R,4R,5S,6S)-2-[4-chloro-3-[C-(4-ethoxyphenyl)-N-propylcarbonimidoyl]phenyl]-6-methoxyoxane-3,4,5-triol?
The InChIKey is LHLWBFUMXCKQKC-XGLUGXIJSA-N. The full InChI is InChI=1S/C24H30ClNO6/c1-4-12-26-19(14-6-9-16(10-7-14)31-5-2)17-13-15(8-11-18(17)25)23-21(28)20(27)22(29)24(30-3)32-23/h6-11,13,20-24,27-29H,4-5,12H2,1-3H3/b26-19+/t20-,21-,22+,23+,24+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6S)-2-[4-chloro-3-[C-(4-ethoxyphenyl)-N-propylcarbonimidoyl]phenyl]-6-methoxyoxane-3,4,5-triol?
(2S,3R,4R,5S,6S)-2-[4-chloro-3-[C-(4-ethoxyphenyl)-N-propylcarbonimidoyl]phenyl]-6-methoxyoxane-3,4,5-triol has a molecular weight of 463.96 g/mol, XLogP of 3.11, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6S)-2-[4-chloro-3-[C-(4-ethoxyphenyl)-N-propylcarbonimidoyl]phenyl]-6-methoxyoxane-3,4,5-triol is sourced from PubChem (CID 87274444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).