13-(4-methoxyphenoxy)-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene

C27H19O4P — CID 101041999

IUPAC13-(4-methoxyphenoxy)-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
SMILESCOc1ccc(Op2oc3ccc4ccccc4c3c3c(ccc4ccccc43)o2)cc1
InChIInChI=1S/C27H19O4P/c1-28-20-12-14-21(15-13-20)29-32-30-24-16-10-18-6-2-4-8-22(18)26(24)27-23-9-5-3-7-19(23)11-17-25(27)31-32/h2-17H,1H3
InChIKeyRCFVPVUJERYNQD-UHFFFAOYSA-N
MW438.42 g/mol
LogP8.45
Rot. Bonds3

About 13-(4-methoxyphenoxy)-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene

13-(4-methoxyphenoxy)-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene (PubChem CID 101041999) has the molecular formula C27H19O4P and a molecular weight of 438.42 g/mol. Its IUPAC name is 13-(4-methoxyphenoxy)-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene.

Molecular Properties

Compound Name13-(4-methoxyphenoxy)-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
PubChem CID101041999
Molecular FormulaC27H19O4P
Molecular Weight438.42 g/mol
Exact Mass438.10
IUPAC Name13-(4-methoxyphenoxy)-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
SMILESCOc1ccc(Op2oc3ccc4ccccc4c3c3c(ccc4ccccc43)o2)cc1
InChIInChI=1S/C27H19O4P/c1-28-20-12-14-21(15-13-20)29-32-30-24-16-10-18-6-2-4-8-22(18)26(24)27-23-9-5-3-7-19(23)11-17-25(27)31-32/h2-17H,1H3
InChIKeyRCFVPVUJERYNQD-UHFFFAOYSA-N
XLogP8.45
TPSA44.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.42
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 13-(4-methoxyphenoxy)-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(4-methoxyphenoxy)-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?
The IUPAC name of 13-(4-methoxyphenoxy)-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene (CID 101041999) is 13-(4-methoxyphenoxy)-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene.
What is the SMILES notation for 13-(4-methoxyphenoxy)-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?
The canonical SMILES for 13-(4-methoxyphenoxy)-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene is COc1ccc(Op2oc3ccc4ccccc4c3c3c(ccc4ccccc43)o2)cc1.
What is the InChIKey of 13-(4-methoxyphenoxy)-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?
The InChIKey is RCFVPVUJERYNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19O4P/c1-28-20-12-14-21(15-13-20)29-32-30-24-16-10-18-6-2-4-8-22(18)26(24)27-23-9-5-3-7-19(23)11-17-25(27)31-32/h2-17H,1H3.
What are the key properties of 13-(4-methoxyphenoxy)-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?
13-(4-methoxyphenoxy)-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene has a molecular weight of 438.42 g/mol, XLogP of 8.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(4-methoxyphenoxy)-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene is sourced from PubChem (CID 101041999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).