(9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-6-yl) 3-phenylprop-2-enoate

C23H19NO4 — CID 3610991

IUPAC(9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-6-yl) 3-phenylprop-2-enoate
SMILESCC1=CC(C)(C)N2C(=O)C(=O)c3cc(OC(=O)C=Cc4ccccc4)cc1c32
InChIInChI=1S/C23H19NO4/c1-14-13-23(2,3)24-20-17(14)11-16(12-18(20)21(26)22(24)27)28-19(25)10-9-15-7-5-4-6-8-15/h4-13H,1-3H3
InChIKeySVIDEXSHVWZCQE-UHFFFAOYSA-N
MW373.41 g/mol
LogP4.03
Rot. Bonds3

About (9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-6-yl) 3-phenylprop-2-enoate

(9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-6-yl) 3-phenylprop-2-enoate (PubChem CID 3610991) has the molecular formula C23H19NO4 and a molecular weight of 373.41 g/mol. Its IUPAC name is (9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-6-yl) 3-phenylprop-2-enoate.

Molecular Properties

Compound Name(9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-6-yl) 3-phenylprop-2-enoate
PubChem CID3610991
Molecular FormulaC23H19NO4
Molecular Weight373.41 g/mol
Exact Mass373.13
IUPAC Name(9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-6-yl) 3-phenylprop-2-enoate
SMILESCC1=CC(C)(C)N2C(=O)C(=O)c3cc(OC(=O)C=Cc4ccccc4)cc1c32
InChIInChI=1S/C23H19NO4/c1-14-13-23(2,3)24-20-17(14)11-16(12-18(20)21(26)22(24)27)28-19(25)10-9-15-7-5-4-6-8-15/h4-13H,1-3H3
InChIKeySVIDEXSHVWZCQE-UHFFFAOYSA-N
XLogP4.03
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2,2,4-trimethyl-1-[(E)-3-phenylprop-2-enoyl]quinolin-6-yl] (Z)-3-phenylprop-2-enoate
CID 92971877
[9,11,11-trimethyl-2-oxo-3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-6-yl] 3-(3-nitrophenyl)prop-2-enoate
CID 3692641
[3,5-bis[[(E)-3-phenylprop-2-enoyl]oxy]phenyl] (E)-3-phenylprop-2-enoate
CID 59860900
ethane;phenyl 3-phenylprop-2-enoate
CID 90878305
(3,4,5-trimethoxyphenyl) 3-phenylprop-2-enoate
CID 71323634
(3,5-diaminophenyl) 3-phenylprop-2-enoate
CID 69435702
(4-bromo-3-methylphenyl) (E)-3-phenylprop-2-enoate
CID 922289
phenyl 3-[4-(3-oxo-3-phenoxyprop-1-enyl)phenyl]prop-2-enoate
CID 86184537
(3-chloro-4-methylphenyl) (E)-3-phenylprop-2-enoate
CID 23010742
[3-methoxy-4-(3-phenylprop-2-enoyloxy)phenyl] 3-phenylprop-2-enoate
CID 123758297
[1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-2,2,4-trimethylquinolin-6-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3896981
[4-[(E)-3-oxobut-1-enyl]phenyl] (Z)-3-phenylprop-2-enoate
CID 92529146

Frequently Asked Questions

What is the IUPAC name of (9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-6-yl) 3-phenylprop-2-enoate?
The IUPAC name of (9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-6-yl) 3-phenylprop-2-enoate (CID 3610991) is (9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-6-yl) 3-phenylprop-2-enoate.
What is the SMILES notation for (9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-6-yl) 3-phenylprop-2-enoate?
The canonical SMILES for (9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-6-yl) 3-phenylprop-2-enoate is CC1=CC(C)(C)N2C(=O)C(=O)c3cc(OC(=O)C=Cc4ccccc4)cc1c32.
What is the InChIKey of (9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-6-yl) 3-phenylprop-2-enoate?
The InChIKey is SVIDEXSHVWZCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO4/c1-14-13-23(2,3)24-20-17(14)11-16(12-18(20)21(26)22(24)27)28-19(25)10-9-15-7-5-4-6-8-15/h4-13H,1-3H3.
What are the key properties of (9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-6-yl) 3-phenylprop-2-enoate?
(9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-6-yl) 3-phenylprop-2-enoate has a molecular weight of 373.41 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-6-yl) 3-phenylprop-2-enoate is sourced from PubChem (CID 3610991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).