(2-acetyl-4-methylphenyl) 3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propanoate

C30H25NO5 — CID 2968086

IUPAC(2-acetyl-4-methylphenyl) 3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propanoate
SMILESCC(=O)c1cc(C)ccc1OC(=O)CCN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O
InChIInChI=1S/C30H25NO5/c1-16-11-12-23(22(15-16)17(2)32)36-24(33)13-14-31-29(34)27-25-18-7-3-4-8-19(18)26(28(27)30(31)35)21-10-6-5-9-20(21)25/h3-12,15,25-28H,13-14H2,1-2H3
InChIKeyGSLAHJGYYGNFGB-UHFFFAOYSA-N
MW479.53 g/mol
LogP4.39
Rot. Bonds5

About (2-acetyl-4-methylphenyl) 3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propanoate

(2-acetyl-4-methylphenyl) 3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propanoate (PubChem CID 2968086) has the molecular formula C30H25NO5 and a molecular weight of 479.53 g/mol. Its IUPAC name is (2-acetyl-4-methylphenyl) 3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propanoate.

Molecular Properties

Compound Name(2-acetyl-4-methylphenyl) 3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propanoate
PubChem CID2968086
Molecular FormulaC30H25NO5
Molecular Weight479.53 g/mol
Exact Mass479.17
IUPAC Name(2-acetyl-4-methylphenyl) 3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propanoate
SMILESCC(=O)c1cc(C)ccc1OC(=O)CCN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O
InChIInChI=1S/C30H25NO5/c1-16-11-12-23(22(15-16)17(2)32)36-24(33)13-14-31-29(34)27-25-18-7-3-4-8-19(18)26(28(27)30(31)35)21-10-6-5-9-20(21)25/h3-12,15,25-28H,13-14H2,1-2H3
InChIKeyGSLAHJGYYGNFGB-UHFFFAOYSA-N
XLogP4.39
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-acetyl-4-methylphenyl) 3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propanoate?
The IUPAC name of (2-acetyl-4-methylphenyl) 3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propanoate (CID 2968086) is (2-acetyl-4-methylphenyl) 3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propanoate.
What is the SMILES notation for (2-acetyl-4-methylphenyl) 3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propanoate?
The canonical SMILES for (2-acetyl-4-methylphenyl) 3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propanoate is CC(=O)c1cc(C)ccc1OC(=O)CCN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O.
What is the InChIKey of (2-acetyl-4-methylphenyl) 3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propanoate?
The InChIKey is GSLAHJGYYGNFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25NO5/c1-16-11-12-23(22(15-16)17(2)32)36-24(33)13-14-31-29(34)27-25-18-7-3-4-8-19(18)26(28(27)30(31)35)21-10-6-5-9-20(21)25/h3-12,15,25-28H,13-14H2,1-2H3.
What are the key properties of (2-acetyl-4-methylphenyl) 3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propanoate?
(2-acetyl-4-methylphenyl) 3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propanoate has a molecular weight of 479.53 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyl-4-methylphenyl) 3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propanoate is sourced from PubChem (CID 2968086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).