(Z)-but-2-enedioic acid;2-(2,4-dichloro-5-fluorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one

C25H22Cl2FNO9 — CID 131728660

IUPAC(Z)-but-2-enedioic acid;2-(2,4-dichloro-5-fluorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
SMILESCN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4cc(F)c(Cl)cc4Cl)oc23)[C@@H]1CO.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H18Cl2FNO5.C4H4O4/c1-25-3-2-9(14(25)8-26)19-15(27)6-16(28)20-17(29)7-18(30-21(19)20)10-4-13(24)12(23)5-11(10)22;5-3(6)1-2-4(7)8/h4-7,9,14,26-28H,2-3,8H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t9-,14+;/m1./s1
InChIKeySBKVZTGUGNKDEE-AEQLPQJLSA-N
MW570.35 g/mol
LogP3.81
Rot. Bonds5

About (Z)-but-2-enedioic acid;2-(2,4-dichloro-5-fluorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one

(Z)-but-2-enedioic acid;2-(2,4-dichloro-5-fluorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one (PubChem CID 131728660) has the molecular formula C25H22Cl2FNO9 and a molecular weight of 570.35 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;2-(2,4-dichloro-5-fluorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;2-(2,4-dichloro-5-fluorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
PubChem CID131728660
Molecular FormulaC25H22Cl2FNO9
Molecular Weight570.35 g/mol
Exact Mass569.07
IUPAC Name(Z)-but-2-enedioic acid;2-(2,4-dichloro-5-fluorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
SMILESCN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4cc(F)c(Cl)cc4Cl)oc23)[C@@H]1CO.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H18Cl2FNO5.C4H4O4/c1-25-3-2-9(14(25)8-26)19-15(27)6-16(28)20-17(29)7-18(30-21(19)20)10-4-13(24)12(23)5-11(10)22;5-3(6)1-2-4(7)8/h4-7,9,14,26-28H,2-3,8H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t9-,14+;/m1./s1
InChIKeySBKVZTGUGNKDEE-AEQLPQJLSA-N
XLogP3.81
TPSA168.74 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.35
LogP ≤ 53.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;2-(2,4-dichloro-5-fluorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one?
The IUPAC name of (Z)-but-2-enedioic acid;2-(2,4-dichloro-5-fluorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one (CID 131728660) is (Z)-but-2-enedioic acid;2-(2,4-dichloro-5-fluorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one.
What is the SMILES notation for (Z)-but-2-enedioic acid;2-(2,4-dichloro-5-fluorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one?
The canonical SMILES for (Z)-but-2-enedioic acid;2-(2,4-dichloro-5-fluorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one is CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4cc(F)c(Cl)cc4Cl)oc23)[C@@H]1CO.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;2-(2,4-dichloro-5-fluorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one?
The InChIKey is SBKVZTGUGNKDEE-AEQLPQJLSA-N. The full InChI is InChI=1S/C21H18Cl2FNO5.C4H4O4/c1-25-3-2-9(14(25)8-26)19-15(27)6-16(28)20-17(29)7-18(30-21(19)20)10-4-13(24)12(23)5-11(10)22;5-3(6)1-2-4(7)8/h4-7,9,14,26-28H,2-3,8H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t9-,14+;/m1./s1.
What are the key properties of (Z)-but-2-enedioic acid;2-(2,4-dichloro-5-fluorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one?
(Z)-but-2-enedioic acid;2-(2,4-dichloro-5-fluorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one has a molecular weight of 570.35 g/mol, XLogP of 3.81, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;2-(2,4-dichloro-5-fluorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one is sourced from PubChem (CID 131728660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).