14-(2-chlorocyclobutyl)-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene

C27H23ClO2 — CID 146221086

IUPAC14-(2-chlorocyclobutyl)-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene
SMILESClC1CCC1C1COc2ccc3ccccc3c2-c2c(ccc3ccccc23)OC1
InChIInChI=1S/C27H23ClO2/c28-23-12-11-20(23)19-15-29-24-13-9-17-5-1-3-7-21(17)26(24)27-22-8-4-2-6-18(22)10-14-25(27)30-16-19/h1-10,13-14,19-20,23H,11-12,15-16H2
InChIKeyKIBICFRWFMHOOZ-UHFFFAOYSA-N
MW414.93 g/mol
LogP7.06
Rot. Bonds1

About 14-(2-chlorocyclobutyl)-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene

14-(2-chlorocyclobutyl)-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene (PubChem CID 146221086) has the molecular formula C27H23ClO2 and a molecular weight of 414.93 g/mol. Its IUPAC name is 14-(2-chlorocyclobutyl)-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene.

Molecular Properties

Compound Name14-(2-chlorocyclobutyl)-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene
PubChem CID146221086
Molecular FormulaC27H23ClO2
Molecular Weight414.93 g/mol
Exact Mass414.14
IUPAC Name14-(2-chlorocyclobutyl)-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene
SMILESClC1CCC1C1COc2ccc3ccccc3c2-c2c(ccc3ccccc23)OC1
InChIInChI=1S/C27H23ClO2/c28-23-12-11-20(23)19-15-29-24-13-9-17-5-1-3-7-21(17)26(24)27-22-8-4-2-6-18(22)10-14-25(27)30-16-19/h1-10,13-14,19-20,23H,11-12,15-16H2
InChIKeyKIBICFRWFMHOOZ-UHFFFAOYSA-N
XLogP7.06
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.93
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 14-(2-chlorocyclobutyl)-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-(2-chlorocyclobutyl)-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene?
The IUPAC name of 14-(2-chlorocyclobutyl)-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene (CID 146221086) is 14-(2-chlorocyclobutyl)-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene.
What is the SMILES notation for 14-(2-chlorocyclobutyl)-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene?
The canonical SMILES for 14-(2-chlorocyclobutyl)-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene is ClC1CCC1C1COc2ccc3ccccc3c2-c2c(ccc3ccccc23)OC1.
What is the InChIKey of 14-(2-chlorocyclobutyl)-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene?
The InChIKey is KIBICFRWFMHOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClO2/c28-23-12-11-20(23)19-15-29-24-13-9-17-5-1-3-7-21(17)26(24)27-22-8-4-2-6-18(22)10-14-25(27)30-16-19/h1-10,13-14,19-20,23H,11-12,15-16H2.
What are the key properties of 14-(2-chlorocyclobutyl)-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene?
14-(2-chlorocyclobutyl)-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene has a molecular weight of 414.93 g/mol, XLogP of 7.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(2-chlorocyclobutyl)-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene is sourced from PubChem (CID 146221086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).