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

C24H13ClO — CID 167121541

IUPAC4-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
SMILESClc1ccc2c3ccccc3c3c(ccc4oc5ccccc5c43)c2c1
InChIInChI=1S/C24H13ClO/c25-14-9-10-16-15-5-1-2-6-17(15)23-18(20(16)13-14)11-12-22-24(23)19-7-3-4-8-21(19)26-22/h1-13H
InChIKeyICQOIXYJXHOCIV-UHFFFAOYSA-N
MW352.82 g/mol
LogP7.70
Rot. Bonds

About 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

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 (PubChem CID 167121541) has the molecular formula C24H13ClO and a molecular weight of 352.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID167121541
Molecular FormulaC24H13ClO
Molecular Weight352.82 g/mol
Exact Mass352.07
IUPAC Name4-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
SMILESClc1ccc2c3ccccc3c3c(ccc4oc5ccccc5c43)c2c1
InChIInChI=1S/C24H13ClO/c25-14-9-10-16-15-5-1-2-6-17(15)23-18(20(16)13-14)11-12-22-24(23)19-7-3-4-8-21(19)26-22/h1-13H
InChIKeyICQOIXYJXHOCIV-UHFFFAOYSA-N
XLogP7.70
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.82
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

8-chloro-1-dibenzofuran-1-yldibenzofuran
CID 174292650
7-chloro-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 167289365
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
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
N,N-diphenyl-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-dodecaen-4-amine
CID 167121638
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-(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-dodecaen-4-yl)-N,N-diphenylaniline
CID 167121476
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
10-bromo-13-oxaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene
CID 154600229
3-chloro-5-(4-methoxyphenyl)naphtho[2,1-b][1]benzofuran
CID 177459326
11-bromo-2-chloronaphtho[2,1-b][1]benzofuran
CID 176795836
2-fluorodibenzofuran-1-ol
CID 156783586

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Clc1ccc2c3ccccc3c3c(ccc4oc5ccccc5c43)c2c1.
What is the InChIKey of 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?
The InChIKey is ICQOIXYJXHOCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13ClO/c25-14-9-10-16-15-5-1-2-6-17(15)23-18(20(16)13-14)11-12-22-24(23)19-7-3-4-8-21(19)26-22/h1-13H.
What are the key properties of 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?
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 has a molecular weight of 352.82 g/mol, XLogP of 7.70, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167121541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).