2-(4-chlorophenyl)-11-hydroxy-13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,10,16,18,20-nonaene-15,22-dione

C27H15ClO4 — CID 155803560

IUPAC2-(4-chlorophenyl)-11-hydroxy-13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,10,16,18,20-nonaene-15,22-dione
SMILESO=C1C2=C(C(=O)c3ccccc31)C(c1ccc(Cl)cc1)c1c(c(O)cc3ccccc13)O2
InChIInChI=1S/C27H15ClO4/c28-16-11-9-14(10-12-16)21-22-17-6-2-1-5-15(17)13-20(29)26(22)32-27-23(21)24(30)18-7-3-4-8-19(18)25(27)31/h1-13,21,29H
InChIKeyPESVORXQDJVRAT-UHFFFAOYSA-N
MW438.87 g/mol
LogP6.06
Rot. Bonds1

About 2-(4-chlorophenyl)-11-hydroxy-13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,10,16,18,20-nonaene-15,22-dione

2-(4-chlorophenyl)-11-hydroxy-13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,10,16,18,20-nonaene-15,22-dione (PubChem CID 155803560) has the molecular formula C27H15ClO4 and a molecular weight of 438.87 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-11-hydroxy-13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,10,16,18,20-nonaene-15,22-dione.

Molecular Properties

Compound Name2-(4-chlorophenyl)-11-hydroxy-13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,10,16,18,20-nonaene-15,22-dione
PubChem CID155803560
Molecular FormulaC27H15ClO4
Molecular Weight438.87 g/mol
Exact Mass438.07
IUPAC Name2-(4-chlorophenyl)-11-hydroxy-13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,10,16,18,20-nonaene-15,22-dione
SMILESO=C1C2=C(C(=O)c3ccccc31)C(c1ccc(Cl)cc1)c1c(c(O)cc3ccccc13)O2
InChIInChI=1S/C27H15ClO4/c28-16-11-9-14(10-12-16)21-22-17-6-2-1-5-15(17)13-20(29)26(22)32-27-23(21)24(30)18-7-3-4-8-19(18)25(27)31/h1-13,21,29H
InChIKeyPESVORXQDJVRAT-UHFFFAOYSA-N
XLogP6.06
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.87
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 2-(4-chlorophenyl)-11-hydroxy-13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,10,16,18,20-nonaene-15,22-dione with MolForge

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Related Compounds

11-hydroxy-2-(3-nitrophenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,10,16,18,20-nonaene-15,22-dione
CID 155803578
30-(4-nitrophenyl)-19-oxa-3,10-diazaheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(18),2,4,6,8,10,12,14,16,20(29),22,24,26-tridecaene-21,28-dione
CID 132820070
(4S)-2-amino-4-(4-hydroxyphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 7353433
(4R)-2-amino-4-(4-hydroxyphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 7353432
13-(4-bromophenyl)-2-oxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaene-10,11-dione
CID 122205322
4-(4-chlorophenyl)-3-nitro-2-(propylamino)-4H-benzo[g]chromene-5,10-dione
CID 138374076
(1R)-3-amino-5-hydroxy-1-thiophen-3-yl-1H-benzo[f]chromene-2-carbonitrile
CID 912920
2-amino-4-(2-hydroxyphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 102301020
(4S)-2-amino-4-(4-methylphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 28611929
(4R)-2-amino-4-(4-methylphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 92652790
20-hydroxy-18-methyl-12-(4-methylphenyl)-2,15-dioxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4,6,8,14(19),17,20-octaene-10,16-dione
CID 164576357
6-amino-2-(4-chlorophenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione
CID 135524250

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-11-hydroxy-13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,10,16,18,20-nonaene-15,22-dione?
The IUPAC name of 2-(4-chlorophenyl)-11-hydroxy-13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,10,16,18,20-nonaene-15,22-dione (CID 155803560) is 2-(4-chlorophenyl)-11-hydroxy-13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,10,16,18,20-nonaene-15,22-dione.
What is the SMILES notation for 2-(4-chlorophenyl)-11-hydroxy-13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,10,16,18,20-nonaene-15,22-dione?
The canonical SMILES for 2-(4-chlorophenyl)-11-hydroxy-13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,10,16,18,20-nonaene-15,22-dione is O=C1C2=C(C(=O)c3ccccc31)C(c1ccc(Cl)cc1)c1c(c(O)cc3ccccc13)O2.
What is the InChIKey of 2-(4-chlorophenyl)-11-hydroxy-13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,10,16,18,20-nonaene-15,22-dione?
The InChIKey is PESVORXQDJVRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15ClO4/c28-16-11-9-14(10-12-16)21-22-17-6-2-1-5-15(17)13-20(29)26(22)32-27-23(21)24(30)18-7-3-4-8-19(18)25(27)31/h1-13,21,29H.
What are the key properties of 2-(4-chlorophenyl)-11-hydroxy-13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,10,16,18,20-nonaene-15,22-dione?
2-(4-chlorophenyl)-11-hydroxy-13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,10,16,18,20-nonaene-15,22-dione has a molecular weight of 438.87 g/mol, XLogP of 6.06, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-11-hydroxy-13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,10,16,18,20-nonaene-15,22-dione is sourced from PubChem (CID 155803560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).