methyl 3-(10-benzhydrylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate

C30H23NO4 — CID 3856530

IUPACmethyl 3-(10-benzhydrylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
SMILESCOC(=O)c1cccc(N2C(=O)C3C4C=CC(C4=C(c4ccccc4)c4ccccc4)C3C2=O)c1
InChIInChI=1S/C30H23NO4/c1-35-30(34)20-13-8-14-21(17-20)31-28(32)26-22-15-16-23(27(26)29(31)33)25(22)24(18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-17,22-23,26-27H,1H3
InChIKeyKFESUTYCOAGCAU-UHFFFAOYSA-N
MW461.52 g/mol
LogP4.90
Rot. Bonds4

About methyl 3-(10-benzhydrylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate

methyl 3-(10-benzhydrylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate (PubChem CID 3856530) has the molecular formula C30H23NO4 and a molecular weight of 461.52 g/mol. Its IUPAC name is methyl 3-(10-benzhydrylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(10-benzhydrylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
PubChem CID3856530
Molecular FormulaC30H23NO4
Molecular Weight461.52 g/mol
Exact Mass461.16
IUPAC Namemethyl 3-(10-benzhydrylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
SMILESCOC(=O)c1cccc(N2C(=O)C3C4C=CC(C4=C(c4ccccc4)c4ccccc4)C3C2=O)c1
InChIInChI=1S/C30H23NO4/c1-35-30(34)20-13-8-14-21(17-20)31-28(32)26-22-15-16-23(27(26)29(31)33)25(22)24(18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-17,22-23,26-27H,1H3
InChIKeyKFESUTYCOAGCAU-UHFFFAOYSA-N
XLogP4.90
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(1S,2S,6S,7S)-10-benzhydrylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98070856
10-benzhydrylidene-4-(3-bromophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 2871616
methyl 3-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate
CID 1217339
methyl 3-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoate
CID 2859931
(1R,2S,6R,7S)-4-(3-acetylphenyl)-10-[bis(4-methylphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 1306884
(1R,2R,6R,7R)-4-(3-acetylphenyl)-10-[bis(4-methylphenyl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98161415
methyl 4-[(1R,2S,6R,7R)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 126055065
ethyl 3-[(1R,2R,6R,7R)-3,5-dioxo-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 126375370
(1R,2S,6R,7R)-4-(3-acetylphenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126378718
3-[(1S,2S,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid
CID 98198582
(1S,2S,6S,7S)-10-benzhydrylidene-4-(4-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98053249
(1R,2S,6R,7R)-4-(3-methoxyphenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126378089

Frequently Asked Questions

What is the IUPAC name of methyl 3-(10-benzhydrylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate?
The IUPAC name of methyl 3-(10-benzhydrylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate (CID 3856530) is methyl 3-(10-benzhydrylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate.
What is the SMILES notation for methyl 3-(10-benzhydrylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate?
The canonical SMILES for methyl 3-(10-benzhydrylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate is COC(=O)c1cccc(N2C(=O)C3C4C=CC(C4=C(c4ccccc4)c4ccccc4)C3C2=O)c1.
What is the InChIKey of methyl 3-(10-benzhydrylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate?
The InChIKey is KFESUTYCOAGCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23NO4/c1-35-30(34)20-13-8-14-21(17-20)31-28(32)26-22-15-16-23(27(26)29(31)33)25(22)24(18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-17,22-23,26-27H,1H3.
What are the key properties of methyl 3-(10-benzhydrylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate?
methyl 3-(10-benzhydrylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate has a molecular weight of 461.52 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(10-benzhydrylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate is sourced from PubChem (CID 3856530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).