4-(2-carboxypropan-2-yloxy)-2,3-bis[(6,7-dichloro-11-oxo-5-tetracyclo[10.2.1.01,9.03,8]pentadeca-3,5,7,9-tetraenyl)oxy]-4-oxobutanoic acid

C38H32Cl4O10 — CID 70414895

IUPAC4-(2-carboxypropan-2-yloxy)-2,3-bis[(6,7-dichloro-11-oxo-5-tetracyclo[10.2.1.01,9.03,8]pentadeca-3,5,7,9-tetraenyl)oxy]-4-oxobutanoic acid
SMILESCC(C)(OC(=O)C(Oc1cc2c(c(Cl)c1Cl)C1=CC(=O)C3CCC1(C2)C3)C(Oc1cc2c(c(Cl)c1Cl)C1=CC(=O)C3CCC1(C2)C3)C(=O)O)C(=O)O
InChIInChI=1S/C38H32Cl4O10/c1-36(2,35(48)49)52-34(47)32(51-24-8-18-14-38-6-4-16(12-38)22(44)10-20(38)26(18)30(42)28(24)40)31(33(45)46)50-23-7-17-13-37-5-3-15(11-37)21(43)9-19(37)25(17)29(41)27(23)39/h7-10,15-16,31-32H,3-6,11-14H2,1-2H3,(H,45,46)(H,48,49)
InChIKeyGXDSCAAVKAWLPB-UHFFFAOYSA-N
MW790.48 g/mol
LogP7.60
Rot. Bonds9

About 4-(2-carboxypropan-2-yloxy)-2,3-bis[(6,7-dichloro-11-oxo-5-tetracyclo[10.2.1.01,9.03,8]pentadeca-3,5,7,9-tetraenyl)oxy]-4-oxobutanoic acid

4-(2-carboxypropan-2-yloxy)-2,3-bis[(6,7-dichloro-11-oxo-5-tetracyclo[10.2.1.01,9.03,8]pentadeca-3,5,7,9-tetraenyl)oxy]-4-oxobutanoic acid (PubChem CID 70414895) has the molecular formula C38H32Cl4O10 and a molecular weight of 790.48 g/mol. Its IUPAC name is 4-(2-carboxypropan-2-yloxy)-2,3-bis[(6,7-dichloro-11-oxo-5-tetracyclo[10.2.1.01,9.03,8]pentadeca-3,5,7,9-tetraenyl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-carboxypropan-2-yloxy)-2,3-bis[(6,7-dichloro-11-oxo-5-tetracyclo[10.2.1.01,9.03,8]pentadeca-3,5,7,9-tetraenyl)oxy]-4-oxobutanoic acid
PubChem CID70414895
Molecular FormulaC38H32Cl4O10
Molecular Weight790.48 g/mol
Exact Mass788.07
IUPAC Name4-(2-carboxypropan-2-yloxy)-2,3-bis[(6,7-dichloro-11-oxo-5-tetracyclo[10.2.1.01,9.03,8]pentadeca-3,5,7,9-tetraenyl)oxy]-4-oxobutanoic acid
SMILESCC(C)(OC(=O)C(Oc1cc2c(c(Cl)c1Cl)C1=CC(=O)C3CCC1(C2)C3)C(Oc1cc2c(c(Cl)c1Cl)C1=CC(=O)C3CCC1(C2)C3)C(=O)O)C(=O)O
InChIInChI=1S/C38H32Cl4O10/c1-36(2,35(48)49)52-34(47)32(51-24-8-18-14-38-6-4-16(12-38)22(44)10-20(38)26(18)30(42)28(24)40)31(33(45)46)50-23-7-17-13-37-5-3-15(11-37)21(43)9-19(37)25(17)29(41)27(23)39/h7-10,15-16,31-32H,3-6,11-14H2,1-2H3,(H,45,46)(H,48,49)
InChIKeyGXDSCAAVKAWLPB-UHFFFAOYSA-N
XLogP7.60
TPSA153.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.48
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-(2-carboxypropan-2-yloxy)-2,3-bis[(6,7-dichloro-11-oxo-5-tetracyclo[10.2.1.01,9.03,8]pentadeca-3,5,7,9-tetraenyl)oxy]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-carboxypropan-2-yloxy)-2,3-bis[(6,7-dichloro-11-oxo-5-tetracyclo[10.2.1.01,9.03,8]pentadeca-3,5,7,9-tetraenyl)oxy]-4-oxobutanoic acid?
The IUPAC name of 4-(2-carboxypropan-2-yloxy)-2,3-bis[(6,7-dichloro-11-oxo-5-tetracyclo[10.2.1.01,9.03,8]pentadeca-3,5,7,9-tetraenyl)oxy]-4-oxobutanoic acid (CID 70414895) is 4-(2-carboxypropan-2-yloxy)-2,3-bis[(6,7-dichloro-11-oxo-5-tetracyclo[10.2.1.01,9.03,8]pentadeca-3,5,7,9-tetraenyl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-carboxypropan-2-yloxy)-2,3-bis[(6,7-dichloro-11-oxo-5-tetracyclo[10.2.1.01,9.03,8]pentadeca-3,5,7,9-tetraenyl)oxy]-4-oxobutanoic acid?
The canonical SMILES for 4-(2-carboxypropan-2-yloxy)-2,3-bis[(6,7-dichloro-11-oxo-5-tetracyclo[10.2.1.01,9.03,8]pentadeca-3,5,7,9-tetraenyl)oxy]-4-oxobutanoic acid is CC(C)(OC(=O)C(Oc1cc2c(c(Cl)c1Cl)C1=CC(=O)C3CCC1(C2)C3)C(Oc1cc2c(c(Cl)c1Cl)C1=CC(=O)C3CCC1(C2)C3)C(=O)O)C(=O)O.
What is the InChIKey of 4-(2-carboxypropan-2-yloxy)-2,3-bis[(6,7-dichloro-11-oxo-5-tetracyclo[10.2.1.01,9.03,8]pentadeca-3,5,7,9-tetraenyl)oxy]-4-oxobutanoic acid?
The InChIKey is GXDSCAAVKAWLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32Cl4O10/c1-36(2,35(48)49)52-34(47)32(51-24-8-18-14-38-6-4-16(12-38)22(44)10-20(38)26(18)30(42)28(24)40)31(33(45)46)50-23-7-17-13-37-5-3-15(11-37)21(43)9-19(37)25(17)29(41)27(23)39/h7-10,15-16,31-32H,3-6,11-14H2,1-2H3,(H,45,46)(H,48,49).
What are the key properties of 4-(2-carboxypropan-2-yloxy)-2,3-bis[(6,7-dichloro-11-oxo-5-tetracyclo[10.2.1.01,9.03,8]pentadeca-3,5,7,9-tetraenyl)oxy]-4-oxobutanoic acid?
4-(2-carboxypropan-2-yloxy)-2,3-bis[(6,7-dichloro-11-oxo-5-tetracyclo[10.2.1.01,9.03,8]pentadeca-3,5,7,9-tetraenyl)oxy]-4-oxobutanoic acid has a molecular weight of 790.48 g/mol, XLogP of 7.60, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carboxypropan-2-yloxy)-2,3-bis[(6,7-dichloro-11-oxo-5-tetracyclo[10.2.1.01,9.03,8]pentadeca-3,5,7,9-tetraenyl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 70414895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).