(2R,4R)-1-[4-[[4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzoyl]oxymethyl]phenyl]bicyclo[1.1.0]butane-2,4-dicarboxylic acid

C28H15Cl4NO8 — CID 135362191

IUPAC(2R,4R)-1-[4-[[4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzoyl]oxymethyl]phenyl]bicyclo[1.1.0]butane-2,4-dicarboxylic acid
SMILESO=C(OCc1ccc(C23C([C@H]2C(=O)O)[C@H]3C(=O)O)cc1)c1ccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1
InChIInChI=1S/C28H15Cl4NO8/c29-19-14-15(20(30)22(32)21(19)31)24(35)33(23(14)34)13-7-3-11(4-8-13)27(40)41-9-10-1-5-12(6-2-10)28-16(17(28)25(36)37)18(28)26(38)39/h1-8,16-18H,9H2,(H,36,37)(H,38,39)/t16?,17-,18-,28?/m0/s1
InChIKeyITIIVNCVIKMCER-VKMNYBAUSA-N
MW635.24 g/mol
LogP5.74
Rot. Bonds7

About (2R,4R)-1-[4-[[4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzoyl]oxymethyl]phenyl]bicyclo[1.1.0]butane-2,4-dicarboxylic acid

(2R,4R)-1-[4-[[4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzoyl]oxymethyl]phenyl]bicyclo[1.1.0]butane-2,4-dicarboxylic acid (PubChem CID 135362191) has the molecular formula C28H15Cl4NO8 and a molecular weight of 635.24 g/mol. Its IUPAC name is (2R,4R)-1-[4-[[4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzoyl]oxymethyl]phenyl]bicyclo[1.1.0]butane-2,4-dicarboxylic acid.

Molecular Properties

Compound Name(2R,4R)-1-[4-[[4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzoyl]oxymethyl]phenyl]bicyclo[1.1.0]butane-2,4-dicarboxylic acid
PubChem CID135362191
Molecular FormulaC28H15Cl4NO8
Molecular Weight635.24 g/mol
Exact Mass632.96
IUPAC Name(2R,4R)-1-[4-[[4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzoyl]oxymethyl]phenyl]bicyclo[1.1.0]butane-2,4-dicarboxylic acid
SMILESO=C(OCc1ccc(C23C([C@H]2C(=O)O)[C@H]3C(=O)O)cc1)c1ccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1
InChIInChI=1S/C28H15Cl4NO8/c29-19-14-15(20(30)22(32)21(19)31)24(35)33(23(14)34)13-7-3-11(4-8-13)27(40)41-9-10-1-5-12(6-2-10)28-16(17(28)25(36)37)18(28)26(38)39/h1-8,16-18H,9H2,(H,36,37)(H,38,39)/t16?,17-,18-,28?/m0/s1
InChIKeyITIIVNCVIKMCER-VKMNYBAUSA-N
XLogP5.74
TPSA138.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.24
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-[4-[[4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzoyl]oxymethyl]phenyl]bicyclo[1.1.0]butane-2,4-dicarboxylic acid?
The IUPAC name of (2R,4R)-1-[4-[[4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzoyl]oxymethyl]phenyl]bicyclo[1.1.0]butane-2,4-dicarboxylic acid (CID 135362191) is (2R,4R)-1-[4-[[4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzoyl]oxymethyl]phenyl]bicyclo[1.1.0]butane-2,4-dicarboxylic acid.
What is the SMILES notation for (2R,4R)-1-[4-[[4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzoyl]oxymethyl]phenyl]bicyclo[1.1.0]butane-2,4-dicarboxylic acid?
The canonical SMILES for (2R,4R)-1-[4-[[4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzoyl]oxymethyl]phenyl]bicyclo[1.1.0]butane-2,4-dicarboxylic acid is O=C(OCc1ccc(C23C([C@H]2C(=O)O)[C@H]3C(=O)O)cc1)c1ccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1.
What is the InChIKey of (2R,4R)-1-[4-[[4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzoyl]oxymethyl]phenyl]bicyclo[1.1.0]butane-2,4-dicarboxylic acid?
The InChIKey is ITIIVNCVIKMCER-VKMNYBAUSA-N. The full InChI is InChI=1S/C28H15Cl4NO8/c29-19-14-15(20(30)22(32)21(19)31)24(35)33(23(14)34)13-7-3-11(4-8-13)27(40)41-9-10-1-5-12(6-2-10)28-16(17(28)25(36)37)18(28)26(38)39/h1-8,16-18H,9H2,(H,36,37)(H,38,39)/t16?,17-,18-,28?/m0/s1.
What are the key properties of (2R,4R)-1-[4-[[4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzoyl]oxymethyl]phenyl]bicyclo[1.1.0]butane-2,4-dicarboxylic acid?
(2R,4R)-1-[4-[[4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzoyl]oxymethyl]phenyl]bicyclo[1.1.0]butane-2,4-dicarboxylic acid has a molecular weight of 635.24 g/mol, XLogP of 5.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-[4-[[4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzoyl]oxymethyl]phenyl]bicyclo[1.1.0]butane-2,4-dicarboxylic acid is sourced from PubChem (CID 135362191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).