17-chloro-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene

C20H11ClO — CID 146616841

IUPAC17-chloro-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
SMILESClc1ccc2oc3c4ccccc4c4ccccc4c3c2c1
InChIInChI=1S/C20H11ClO/c21-12-9-10-18-17(11-12)19-15-7-3-1-5-13(15)14-6-2-4-8-16(14)20(19)22-18/h1-11H
InChIKeyKKFRZLMPEJUAQT-UHFFFAOYSA-N
MW302.76 g/mol
LogP6.55
Rot. Bonds

About 17-chloro-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene

17-chloro-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene (PubChem CID 146616841) has the molecular formula C20H11ClO and a molecular weight of 302.76 g/mol. Its IUPAC name is 17-chloro-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene.

Molecular Properties

Compound Name17-chloro-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
PubChem CID146616841
Molecular FormulaC20H11ClO
Molecular Weight302.76 g/mol
Exact Mass302.05
IUPAC Name17-chloro-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
SMILESClc1ccc2oc3c4ccccc4c4ccccc4c3c2c1
InChIInChI=1S/C20H11ClO/c21-12-9-10-18-17(11-12)19-15-7-3-1-5-13(15)14-6-2-4-8-16(14)20(19)22-18/h1-11H
InChIKeyKKFRZLMPEJUAQT-UHFFFAOYSA-N
XLogP6.55
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.76
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 17-chloro-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene with MolForge

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Related Compounds

19-chloro-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene
CID 89348305
5-chloro-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
CID 135171594
7-chloro-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
CID 147340870
4-chloro-22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaene
CID 167121541
17-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 146440204
8-chloro-1-dibenzofuran-1-yldibenzofuran
CID 174292650
2-(8-chlorodibenzofuran-1-yl)-4,6-di(dibenzofuran-4-yl)-1,3,5-triazine
CID 153369338
6-chloro-2-iodo-3-phenylphenanthro[9,10-b]furan
CID 155105827
5-chloro-N-naphthalen-2-yl-N-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine
CID 121260491
9-chloro-2,3-diphenylphenanthro[9,10-b]furan
CID 155105838
17-[10-(3-phenylphenyl)anthracen-9-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 90433560
9-(8-chlorodibenzofuran-4-yl)carbazole
CID 139342225

Frequently Asked Questions

What is the IUPAC name of 17-chloro-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?
The IUPAC name of 17-chloro-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene (CID 146616841) is 17-chloro-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene.
What is the SMILES notation for 17-chloro-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?
The canonical SMILES for 17-chloro-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene is Clc1ccc2oc3c4ccccc4c4ccccc4c3c2c1.
What is the InChIKey of 17-chloro-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?
The InChIKey is KKFRZLMPEJUAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClO/c21-12-9-10-18-17(11-12)19-15-7-3-1-5-13(15)14-6-2-4-8-16(14)20(19)22-18/h1-11H.
What are the key properties of 17-chloro-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?
17-chloro-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene has a molecular weight of 302.76 g/mol, XLogP of 6.55, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 17-chloro-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene is sourced from PubChem (CID 146616841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).