9-(4-chlorophenyl)-5-ethoxy-13-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaene

C27H21ClN4O3 — CID 71570510

IUPAC9-(4-chlorophenyl)-5-ethoxy-13-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaene
SMILESCCOc1ccc2c(c1)Oc1ncn3nc(-c4ccc(OC)cc4)nc3c1C2c1ccc(Cl)cc1
InChIInChI=1S/C27H21ClN4O3/c1-3-34-20-12-13-21-22(14-20)35-27-24(23(21)16-4-8-18(28)9-5-16)26-30-25(31-32(26)15-29-27)17-6-10-19(33-2)11-7-17/h4-15,23H,3H2,1-2H3
InChIKeyHFDZCWJCNVUXMJ-UHFFFAOYSA-N
MW484.94 g/mol
LogP6.14
Rot. Bonds5

About 9-(4-chlorophenyl)-5-ethoxy-13-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaene

9-(4-chlorophenyl)-5-ethoxy-13-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaene (PubChem CID 71570510) has the molecular formula C27H21ClN4O3 and a molecular weight of 484.94 g/mol. Its IUPAC name is 9-(4-chlorophenyl)-5-ethoxy-13-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaene.

Molecular Properties

Compound Name9-(4-chlorophenyl)-5-ethoxy-13-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaene
PubChem CID71570510
Molecular FormulaC27H21ClN4O3
Molecular Weight484.94 g/mol
Exact Mass484.13
IUPAC Name9-(4-chlorophenyl)-5-ethoxy-13-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaene
SMILESCCOc1ccc2c(c1)Oc1ncn3nc(-c4ccc(OC)cc4)nc3c1C2c1ccc(Cl)cc1
InChIInChI=1S/C27H21ClN4O3/c1-3-34-20-12-13-21-22(14-20)35-27-24(23(21)16-4-8-18(28)9-5-16)26-30-25(31-32(26)15-29-27)17-6-10-19(33-2)11-7-17/h4-15,23H,3H2,1-2H3
InChIKeyHFDZCWJCNVUXMJ-UHFFFAOYSA-N
XLogP6.14
TPSA70.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.94
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 9-(4-chlorophenyl)-5-ethoxy-13-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(4-chlorophenyl)-5-ethoxy-13-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaene?
The IUPAC name of 9-(4-chlorophenyl)-5-ethoxy-13-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaene (CID 71570510) is 9-(4-chlorophenyl)-5-ethoxy-13-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaene.
What is the SMILES notation for 9-(4-chlorophenyl)-5-ethoxy-13-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaene?
The canonical SMILES for 9-(4-chlorophenyl)-5-ethoxy-13-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaene is CCOc1ccc2c(c1)Oc1ncn3nc(-c4ccc(OC)cc4)nc3c1C2c1ccc(Cl)cc1.
What is the InChIKey of 9-(4-chlorophenyl)-5-ethoxy-13-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaene?
The InChIKey is HFDZCWJCNVUXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN4O3/c1-3-34-20-12-13-21-22(14-20)35-27-24(23(21)16-4-8-18(28)9-5-16)26-30-25(31-32(26)15-29-27)17-6-10-19(33-2)11-7-17/h4-15,23H,3H2,1-2H3.
What are the key properties of 9-(4-chlorophenyl)-5-ethoxy-13-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaene?
9-(4-chlorophenyl)-5-ethoxy-13-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaene has a molecular weight of 484.94 g/mol, XLogP of 6.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-chlorophenyl)-5-ethoxy-13-(4-methoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaene is sourced from PubChem (CID 71570510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).