2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)ethyl 4-butoxybenzoate

C31H29NO5 — CID 3527117

IUPAC2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)ethyl 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCCN2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)cc1
InChIInChI=1S/C31H29NO5/c1-2-3-17-36-20-14-12-19(13-15-20)31(35)37-18-16-32-29(33)27-25-21-8-4-5-9-22(21)26(28(27)30(32)34)24-11-7-6-10-23(24)25/h4-15,25-28H,2-3,16-18H2,1H3
InChIKeyBUCKVJYXWCTWCY-UHFFFAOYSA-N
MW495.58 g/mol
LogP4.91
Rot. Bonds8

About 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)ethyl 4-butoxybenzoate

2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)ethyl 4-butoxybenzoate (PubChem CID 3527117) has the molecular formula C31H29NO5 and a molecular weight of 495.58 g/mol. Its IUPAC name is 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)ethyl 4-butoxybenzoate.

Molecular Properties

Compound Name2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)ethyl 4-butoxybenzoate
PubChem CID3527117
Molecular FormulaC31H29NO5
Molecular Weight495.58 g/mol
Exact Mass495.20
IUPAC Name2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)ethyl 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCCN2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)cc1
InChIInChI=1S/C31H29NO5/c1-2-3-17-36-20-14-12-19(13-15-20)31(35)37-18-16-32-29(33)27-25-21-8-4-5-9-22(21)26(28(27)30(32)34)24-11-7-6-10-23(24)25/h4-15,25-28H,2-3,16-18H2,1H3
InChIKeyBUCKVJYXWCTWCY-UHFFFAOYSA-N
XLogP4.91
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)ethyl 4-butoxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)ethyl 4-butoxybenzoate?
The IUPAC name of 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)ethyl 4-butoxybenzoate (CID 3527117) is 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)ethyl 4-butoxybenzoate.
What is the SMILES notation for 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)ethyl 4-butoxybenzoate?
The canonical SMILES for 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)ethyl 4-butoxybenzoate is CCCCOc1ccc(C(=O)OCCN2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)cc1.
What is the InChIKey of 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)ethyl 4-butoxybenzoate?
The InChIKey is BUCKVJYXWCTWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29NO5/c1-2-3-17-36-20-14-12-19(13-15-20)31(35)37-18-16-32-29(33)27-25-21-8-4-5-9-22(21)26(28(27)30(32)34)24-11-7-6-10-23(24)25/h4-15,25-28H,2-3,16-18H2,1H3.
What are the key properties of 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)ethyl 4-butoxybenzoate?
2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)ethyl 4-butoxybenzoate has a molecular weight of 495.58 g/mol, XLogP of 4.91, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)ethyl 4-butoxybenzoate is sourced from PubChem (CID 3527117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).