N-(4-methoxyphenyl)-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-decaen-13-amine

C27H20NO3P — CID 11690675

IUPACN-(4-methoxyphenyl)-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-decaen-13-amine
SMILESCOc1ccc(Np2oc3ccc4ccccc4c3c3c(ccc4ccccc43)o2)cc1
InChIInChI=1S/C27H20NO3P/c1-29-21-14-12-20(13-15-21)28-32-30-24-16-10-18-6-2-4-8-22(18)26(24)27-23-9-5-3-7-19(23)11-17-25(27)31-32/h2-17,28H,1H3
InChIKeyAVMWHLYVFPTWAS-UHFFFAOYSA-N
MW437.44 g/mol
LogP8.48
Rot. Bonds3

About N-(4-methoxyphenyl)-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-decaen-13-amine

N-(4-methoxyphenyl)-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-decaen-13-amine (PubChem CID 11690675) has the molecular formula C27H20NO3P and a molecular weight of 437.44 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-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-decaen-13-amine.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-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-decaen-13-amine
PubChem CID11690675
Molecular FormulaC27H20NO3P
Molecular Weight437.44 g/mol
Exact Mass437.12
IUPAC NameN-(4-methoxyphenyl)-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-decaen-13-amine
SMILESCOc1ccc(Np2oc3ccc4ccccc4c3c3c(ccc4ccccc43)o2)cc1
InChIInChI=1S/C27H20NO3P/c1-29-21-14-12-20(13-15-21)28-32-30-24-16-10-18-6-2-4-8-22(18)26(24)27-23-9-5-3-7-19(23)11-17-25(27)31-32/h2-17,28H,1H3
InChIKeyAVMWHLYVFPTWAS-UHFFFAOYSA-N
XLogP8.48
TPSA47.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.44
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(4-methoxyphenyl)-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-decaen-13-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-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-decaen-13-amine?
The IUPAC name of N-(4-methoxyphenyl)-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-decaen-13-amine (CID 11690675) is N-(4-methoxyphenyl)-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-decaen-13-amine.
What is the SMILES notation for N-(4-methoxyphenyl)-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-decaen-13-amine?
The canonical SMILES for N-(4-methoxyphenyl)-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-decaen-13-amine is COc1ccc(Np2oc3ccc4ccccc4c3c3c(ccc4ccccc43)o2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-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-decaen-13-amine?
The InChIKey is AVMWHLYVFPTWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20NO3P/c1-29-21-14-12-20(13-15-21)28-32-30-24-16-10-18-6-2-4-8-22(18)26(24)27-23-9-5-3-7-19(23)11-17-25(27)31-32/h2-17,28H,1H3.
What are the key properties of N-(4-methoxyphenyl)-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-decaen-13-amine?
N-(4-methoxyphenyl)-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-decaen-13-amine has a molecular weight of 437.44 g/mol, XLogP of 8.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-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-decaen-13-amine is sourced from PubChem (CID 11690675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).