2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-en-1-ol;(2R,3R)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid

C32H33Cl2NO9 — CID 131726620

IUPAC2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-en-1-ol;(2R,3R)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid
SMILESC=CCC(CO)(NC)c1ccc(Cl)c(Cl)c1.Cc1ccc(C(=O)[C@@](O)(C(=O)O)[C@](O)(C(=O)O)C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H18O8.C12H15Cl2NO/c1-11-3-7-13(8-4-11)15(21)19(27,17(23)24)20(28,18(25)26)16(22)14-9-5-12(2)6-10-14;1-3-6-12(8-16,15-2)9-4-5-10(13)11(14)7-9/h3-10,27-28H,1-2H3,(H,23,24)(H,25,26);3-5,7,15-16H,1,6,8H2,2H3/t19-,20-;/m1./s1
InChIKeyUIXLWXNFVGZKOK-GZJHNZOKSA-N
MW646.52 g/mol
LogP3.98
Rot. Bonds12

About 2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-en-1-ol;(2R,3R)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid

2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-en-1-ol;(2R,3R)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid (PubChem CID 131726620) has the molecular formula C32H33Cl2NO9 and a molecular weight of 646.52 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-en-1-ol;(2R,3R)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-en-1-ol;(2R,3R)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid
PubChem CID131726620
Molecular FormulaC32H33Cl2NO9
Molecular Weight646.52 g/mol
Exact Mass645.15
IUPAC Name2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-en-1-ol;(2R,3R)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid
SMILESC=CCC(CO)(NC)c1ccc(Cl)c(Cl)c1.Cc1ccc(C(=O)[C@@](O)(C(=O)O)[C@](O)(C(=O)O)C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H18O8.C12H15Cl2NO/c1-11-3-7-13(8-4-11)15(21)19(27,17(23)24)20(28,18(25)26)16(22)14-9-5-12(2)6-10-14;1-3-6-12(8-16,15-2)9-4-5-10(13)11(14)7-9/h3-10,27-28H,1-2H3,(H,23,24)(H,25,26);3-5,7,15-16H,1,6,8H2,2H3/t19-,20-;/m1./s1
InChIKeyUIXLWXNFVGZKOK-GZJHNZOKSA-N
XLogP3.98
TPSA181.46 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.52
LogP ≤ 53.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-enyl]-3,3,3-trifluoro-N-methylpropanamide
CID 18761079
(3S)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid
CID 175569643
bis(2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid);hydrate
CID 67109650
methyl (2R)-2-(3,4-dichlorophenyl)-2-methylpent-4-enoate
CID 135044392
4-(3,4-dichlorophenyl)-4-(hydroxymethyl)hept-6-enoic acid;methyl 4-(3,4-dichlorophenyl)-4-(hydroxymethyl)hept-6-enoate
CID 91530799
2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;methanesulfonic acid
CID 172769948
[2-(3,4-dichlorophenyl)-2-formylpent-4-enyl]carbamic acid
CID 23117604
(2S)-2-(3,4-dichlorophenyl)-2-methylpent-4-enamide
CID 67695534
tert-butyl-[2-(3,4-dichlorophenyl)-2-(methylaminomethyl)pent-4-enyl]carbamic acid
CID 69495952
1-(4-chlorophenyl)-2,3-dihydroxy-2-(4-methylphenyl)propan-1-one
CID 54314216
[2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid;oxalic acid
CID 69496041
4-(4-methylphenyl)hepta-1,6-dien-4-ol
CID 12982478

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-en-1-ol;(2R,3R)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid?
The IUPAC name of 2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-en-1-ol;(2R,3R)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid (CID 131726620) is 2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-en-1-ol;(2R,3R)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-en-1-ol;(2R,3R)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid?
The canonical SMILES for 2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-en-1-ol;(2R,3R)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid is C=CCC(CO)(NC)c1ccc(Cl)c(Cl)c1.Cc1ccc(C(=O)[C@@](O)(C(=O)O)[C@](O)(C(=O)O)C(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-en-1-ol;(2R,3R)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid?
The InChIKey is UIXLWXNFVGZKOK-GZJHNZOKSA-N. The full InChI is InChI=1S/C20H18O8.C12H15Cl2NO/c1-11-3-7-13(8-4-11)15(21)19(27,17(23)24)20(28,18(25)26)16(22)14-9-5-12(2)6-10-14;1-3-6-12(8-16,15-2)9-4-5-10(13)11(14)7-9/h3-10,27-28H,1-2H3,(H,23,24)(H,25,26);3-5,7,15-16H,1,6,8H2,2H3/t19-,20-;/m1./s1.
What are the key properties of 2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-en-1-ol;(2R,3R)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid?
2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-en-1-ol;(2R,3R)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid has a molecular weight of 646.52 g/mol, XLogP of 3.98, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-en-1-ol;(2R,3R)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid is sourced from PubChem (CID 131726620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).