ethyl 4-(19,21-dioxo-2,15-dioxa-20-azapentacyclo[14.7.0.03,8.09,14.018,22]tricosa-1(16),3,5,7,9,11,13,17,22-nonaen-20-yl)benzoate

C29H19NO6 — CID 19588037

IUPACethyl 4-(19,21-dioxo-2,15-dioxa-20-azapentacyclo[14.7.0.03,8.09,14.018,22]tricosa-1(16),3,5,7,9,11,13,17,22-nonaen-20-yl)benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)c3cc4oc5ccccc5c5ccccc5oc4cc3C2=O)cc1
InChIInChI=1S/C29H19NO6/c1-2-34-29(33)17-11-13-18(14-12-17)30-27(31)21-15-25-26(16-22(21)28(30)32)36-24-10-6-4-8-20(24)19-7-3-5-9-23(19)35-25/h3-16H,2H2,1H3
InChIKeyDGGJHRRQIDNHAS-UHFFFAOYSA-N
MW477.47 g/mol
LogP6.43
Rot. Bonds3

About ethyl 4-(19,21-dioxo-2,15-dioxa-20-azapentacyclo[14.7.0.03,8.09,14.018,22]tricosa-1(16),3,5,7,9,11,13,17,22-nonaen-20-yl)benzoate

ethyl 4-(19,21-dioxo-2,15-dioxa-20-azapentacyclo[14.7.0.03,8.09,14.018,22]tricosa-1(16),3,5,7,9,11,13,17,22-nonaen-20-yl)benzoate (PubChem CID 19588037) has the molecular formula C29H19NO6 and a molecular weight of 477.47 g/mol. Its IUPAC name is ethyl 4-(19,21-dioxo-2,15-dioxa-20-azapentacyclo[14.7.0.03,8.09,14.018,22]tricosa-1(16),3,5,7,9,11,13,17,22-nonaen-20-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(19,21-dioxo-2,15-dioxa-20-azapentacyclo[14.7.0.03,8.09,14.018,22]tricosa-1(16),3,5,7,9,11,13,17,22-nonaen-20-yl)benzoate
PubChem CID19588037
Molecular FormulaC29H19NO6
Molecular Weight477.47 g/mol
Exact Mass477.12
IUPAC Nameethyl 4-(19,21-dioxo-2,15-dioxa-20-azapentacyclo[14.7.0.03,8.09,14.018,22]tricosa-1(16),3,5,7,9,11,13,17,22-nonaen-20-yl)benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)c3cc4oc5ccccc5c5ccccc5oc4cc3C2=O)cc1
InChIInChI=1S/C29H19NO6/c1-2-34-29(33)17-11-13-18(14-12-17)30-27(31)21-15-25-26(16-22(21)28(30)32)36-24-10-6-4-8-20(24)19-7-3-5-9-23(19)35-25/h3-16H,2H2,1H3
InChIKeyDGGJHRRQIDNHAS-UHFFFAOYSA-N
XLogP6.43
TPSA89.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.47
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-(19,21-dioxo-2,15-dioxa-20-azapentacyclo[14.7.0.03,8.09,14.018,22]tricosa-1(16),3,5,7,9,11,13,17,22-nonaen-20-yl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(19,21-dioxo-2,15-dioxa-20-azapentacyclo[14.7.0.03,8.09,14.018,22]tricosa-1(16),3,5,7,9,11,13,17,22-nonaen-20-yl)benzoate?
The IUPAC name of ethyl 4-(19,21-dioxo-2,15-dioxa-20-azapentacyclo[14.7.0.03,8.09,14.018,22]tricosa-1(16),3,5,7,9,11,13,17,22-nonaen-20-yl)benzoate (CID 19588037) is ethyl 4-(19,21-dioxo-2,15-dioxa-20-azapentacyclo[14.7.0.03,8.09,14.018,22]tricosa-1(16),3,5,7,9,11,13,17,22-nonaen-20-yl)benzoate.
What is the SMILES notation for ethyl 4-(19,21-dioxo-2,15-dioxa-20-azapentacyclo[14.7.0.03,8.09,14.018,22]tricosa-1(16),3,5,7,9,11,13,17,22-nonaen-20-yl)benzoate?
The canonical SMILES for ethyl 4-(19,21-dioxo-2,15-dioxa-20-azapentacyclo[14.7.0.03,8.09,14.018,22]tricosa-1(16),3,5,7,9,11,13,17,22-nonaen-20-yl)benzoate is CCOC(=O)c1ccc(N2C(=O)c3cc4oc5ccccc5c5ccccc5oc4cc3C2=O)cc1.
What is the InChIKey of ethyl 4-(19,21-dioxo-2,15-dioxa-20-azapentacyclo[14.7.0.03,8.09,14.018,22]tricosa-1(16),3,5,7,9,11,13,17,22-nonaen-20-yl)benzoate?
The InChIKey is DGGJHRRQIDNHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19NO6/c1-2-34-29(33)17-11-13-18(14-12-17)30-27(31)21-15-25-26(16-22(21)28(30)32)36-24-10-6-4-8-20(24)19-7-3-5-9-23(19)35-25/h3-16H,2H2,1H3.
What are the key properties of ethyl 4-(19,21-dioxo-2,15-dioxa-20-azapentacyclo[14.7.0.03,8.09,14.018,22]tricosa-1(16),3,5,7,9,11,13,17,22-nonaen-20-yl)benzoate?
ethyl 4-(19,21-dioxo-2,15-dioxa-20-azapentacyclo[14.7.0.03,8.09,14.018,22]tricosa-1(16),3,5,7,9,11,13,17,22-nonaen-20-yl)benzoate has a molecular weight of 477.47 g/mol, XLogP of 6.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(19,21-dioxo-2,15-dioxa-20-azapentacyclo[14.7.0.03,8.09,14.018,22]tricosa-1(16),3,5,7,9,11,13,17,22-nonaen-20-yl)benzoate is sourced from PubChem (CID 19588037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).