(5-chloro-8-oxo-14-phenyl-3,7-dioxa-21-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaen-14-yl) formate

C29H24ClNO5 — CID 89256164

IUPAC(5-chloro-8-oxo-14-phenyl-3,7-dioxa-21-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaen-14-yl) formate
SMILESO=COC1(c2ccccc2)c2cc3c(c(Cl)c2Oc2c1cc1c4c2CCCN4CCC1)OC(=O)CC3
InChIInChI=1S/C29H24ClNO5/c30-24-26-18(10-11-23(33)35-26)15-22-28(24)36-27-20-9-5-13-31-12-4-6-17(25(20)31)14-21(27)29(22,34-16-32)19-7-2-1-3-8-19/h1-3,7-8,14-16H,4-6,9-13H2
InChIKeyXNQYPHIQVZKSPR-UHFFFAOYSA-N
MW501.97 g/mol
LogP5.46
Rot. Bonds3

About (5-chloro-8-oxo-14-phenyl-3,7-dioxa-21-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaen-14-yl) formate

(5-chloro-8-oxo-14-phenyl-3,7-dioxa-21-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaen-14-yl) formate (PubChem CID 89256164) has the molecular formula C29H24ClNO5 and a molecular weight of 501.97 g/mol. Its IUPAC name is (5-chloro-8-oxo-14-phenyl-3,7-dioxa-21-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaen-14-yl) formate.

Molecular Properties

Compound Name(5-chloro-8-oxo-14-phenyl-3,7-dioxa-21-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaen-14-yl) formate
PubChem CID89256164
Molecular FormulaC29H24ClNO5
Molecular Weight501.97 g/mol
Exact Mass501.13
IUPAC Name(5-chloro-8-oxo-14-phenyl-3,7-dioxa-21-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaen-14-yl) formate
SMILESO=COC1(c2ccccc2)c2cc3c(c(Cl)c2Oc2c1cc1c4c2CCCN4CCC1)OC(=O)CC3
InChIInChI=1S/C29H24ClNO5/c30-24-26-18(10-11-23(33)35-26)15-22-28(24)36-27-20-9-5-13-31-12-4-6-17(25(20)31)14-21(27)29(22,34-16-32)19-7-2-1-3-8-19/h1-3,7-8,14-16H,4-6,9-13H2
InChIKeyXNQYPHIQVZKSPR-UHFFFAOYSA-N
XLogP5.46
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.97
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5-chloro-8-oxo-14-phenyl-3,7-dioxa-21-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaen-14-yl) formate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-8-oxo-14-phenyl-3,7-dioxa-21-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaen-14-yl) formate?
The IUPAC name of (5-chloro-8-oxo-14-phenyl-3,7-dioxa-21-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaen-14-yl) formate (CID 89256164) is (5-chloro-8-oxo-14-phenyl-3,7-dioxa-21-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaen-14-yl) formate.
What is the SMILES notation for (5-chloro-8-oxo-14-phenyl-3,7-dioxa-21-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaen-14-yl) formate?
The canonical SMILES for (5-chloro-8-oxo-14-phenyl-3,7-dioxa-21-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaen-14-yl) formate is O=COC1(c2ccccc2)c2cc3c(c(Cl)c2Oc2c1cc1c4c2CCCN4CCC1)OC(=O)CC3.
What is the InChIKey of (5-chloro-8-oxo-14-phenyl-3,7-dioxa-21-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaen-14-yl) formate?
The InChIKey is XNQYPHIQVZKSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClNO5/c30-24-26-18(10-11-23(33)35-26)15-22-28(24)36-27-20-9-5-13-31-12-4-6-17(25(20)31)14-21(27)29(22,34-16-32)19-7-2-1-3-8-19/h1-3,7-8,14-16H,4-6,9-13H2.
What are the key properties of (5-chloro-8-oxo-14-phenyl-3,7-dioxa-21-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaen-14-yl) formate?
(5-chloro-8-oxo-14-phenyl-3,7-dioxa-21-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaen-14-yl) formate has a molecular weight of 501.97 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-8-oxo-14-phenyl-3,7-dioxa-21-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaen-14-yl) formate is sourced from PubChem (CID 89256164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).