5-O-ethyl 4-O,6-O-dimethyl 2,2-dimethyl-7-[(triphenyl-λ5-phosphanylidene)amino]-3H-oxepine-4,5,6-tricarboxylate

C33H34NO7P — CID 134873267

IUPAC5-O-ethyl 4-O,6-O-dimethyl 2,2-dimethyl-7-[(triphenyl-λ5-phosphanylidene)amino]-3H-oxepine-4,5,6-tricarboxylate
SMILESCCOC(=O)C1=C(C(=O)OC)CC(C)(C)OC(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)=C1C(=O)OC
InChIInChI=1S/C33H34NO7P/c1-6-40-32(37)27-26(30(35)38-4)22-33(2,3)41-29(28(27)31(36)39-5)34-42(23-16-10-7-11-17-23,24-18-12-8-13-19-24)25-20-14-9-15-21-25/h7-21H,6,22H2,1-5H3
InChIKeyVZNSEKUCJMLPFU-UHFFFAOYSA-N
MW587.61 g/mol
LogP4.78
Rot. Bonds8

About 5-O-ethyl 4-O,6-O-dimethyl 2,2-dimethyl-7-[(triphenyl-λ5-phosphanylidene)amino]-3H-oxepine-4,5,6-tricarboxylate

5-O-ethyl 4-O,6-O-dimethyl 2,2-dimethyl-7-[(triphenyl-λ5-phosphanylidene)amino]-3H-oxepine-4,5,6-tricarboxylate (PubChem CID 134873267) has the molecular formula C33H34NO7P and a molecular weight of 587.61 g/mol. Its IUPAC name is 5-O-ethyl 4-O,6-O-dimethyl 2,2-dimethyl-7-[(triphenyl-λ5-phosphanylidene)amino]-3H-oxepine-4,5,6-tricarboxylate.

Molecular Properties

Compound Name5-O-ethyl 4-O,6-O-dimethyl 2,2-dimethyl-7-[(triphenyl-λ5-phosphanylidene)amino]-3H-oxepine-4,5,6-tricarboxylate
PubChem CID134873267
Molecular FormulaC33H34NO7P
Molecular Weight587.61 g/mol
Exact Mass587.21
IUPAC Name5-O-ethyl 4-O,6-O-dimethyl 2,2-dimethyl-7-[(triphenyl-λ5-phosphanylidene)amino]-3H-oxepine-4,5,6-tricarboxylate
SMILESCCOC(=O)C1=C(C(=O)OC)CC(C)(C)OC(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)=C1C(=O)OC
InChIInChI=1S/C33H34NO7P/c1-6-40-32(37)27-26(30(35)38-4)22-33(2,3)41-29(28(27)31(36)39-5)34-42(23-16-10-7-11-17-23,24-18-12-8-13-19-24)25-20-14-9-15-21-25/h7-21H,6,22H2,1-5H3
InChIKeyVZNSEKUCJMLPFU-UHFFFAOYSA-N
XLogP4.78
TPSA100.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.61
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 5-O-ethyl 4-O,6-O-dimethyl 2,2-dimethyl-7-[(triphenyl-λ5-phosphanylidene)amino]-3H-oxepine-4,5,6-tricarboxylate with MolForge

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Related Compounds

ethyl 2,2-dimethyl-4-oxo-6-phenyl-3H-pyran-5-carboxylate
CID 12525627
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ethyl 7-hydroxy-4-phenyl-2-[(triphenyl-λ5-phosphanylidene)amino]-4H-chromene-3-carboxylate
CID 172907473
ethyl 2-[(triphenyl-λ5-phosphanylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 10939844
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CID 10896100
ethyl 1-phenyl-5-[(triphenyl-λ5-phosphanylidene)amino]triazole-4-carboxylate
CID 11547716
1-O,2-O-diethyl 4-O,5-O-dimethyl cyclohexa-1,4-diene-1,2,4,5-tetracarboxylate
CID 134086921
ethyl 2,5-dimethyl-2-[4-(3-phenylprop-2-enoyl)piperazine-1-carbonyl]-3H-furan-4-carboxylate
CID 156612714
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CID 11143605
ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate
CID 6451155
3-O-ethyl 1-O,2-O-dimethyl 5-(benzenesulfonyl)-4-trimethylsilylcyclopenta-1,4-diene-1,2,3-tricarboxylate
CID 10908060
diethyl 2-(phenyliminomethylideneamino)-5-[(triphenyl-λ5-phosphanylidene)amino]thiophene-3,4-dicarboxylate
CID 11192867

Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 4-O,6-O-dimethyl 2,2-dimethyl-7-[(triphenyl-λ5-phosphanylidene)amino]-3H-oxepine-4,5,6-tricarboxylate?
The IUPAC name of 5-O-ethyl 4-O,6-O-dimethyl 2,2-dimethyl-7-[(triphenyl-λ5-phosphanylidene)amino]-3H-oxepine-4,5,6-tricarboxylate (CID 134873267) is 5-O-ethyl 4-O,6-O-dimethyl 2,2-dimethyl-7-[(triphenyl-λ5-phosphanylidene)amino]-3H-oxepine-4,5,6-tricarboxylate.
What is the SMILES notation for 5-O-ethyl 4-O,6-O-dimethyl 2,2-dimethyl-7-[(triphenyl-λ5-phosphanylidene)amino]-3H-oxepine-4,5,6-tricarboxylate?
The canonical SMILES for 5-O-ethyl 4-O,6-O-dimethyl 2,2-dimethyl-7-[(triphenyl-λ5-phosphanylidene)amino]-3H-oxepine-4,5,6-tricarboxylate is CCOC(=O)C1=C(C(=O)OC)CC(C)(C)OC(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)=C1C(=O)OC.
What is the InChIKey of 5-O-ethyl 4-O,6-O-dimethyl 2,2-dimethyl-7-[(triphenyl-λ5-phosphanylidene)amino]-3H-oxepine-4,5,6-tricarboxylate?
The InChIKey is VZNSEKUCJMLPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34NO7P/c1-6-40-32(37)27-26(30(35)38-4)22-33(2,3)41-29(28(27)31(36)39-5)34-42(23-16-10-7-11-17-23,24-18-12-8-13-19-24)25-20-14-9-15-21-25/h7-21H,6,22H2,1-5H3.
What are the key properties of 5-O-ethyl 4-O,6-O-dimethyl 2,2-dimethyl-7-[(triphenyl-λ5-phosphanylidene)amino]-3H-oxepine-4,5,6-tricarboxylate?
5-O-ethyl 4-O,6-O-dimethyl 2,2-dimethyl-7-[(triphenyl-λ5-phosphanylidene)amino]-3H-oxepine-4,5,6-tricarboxylate has a molecular weight of 587.61 g/mol, XLogP of 4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 4-O,6-O-dimethyl 2,2-dimethyl-7-[(triphenyl-λ5-phosphanylidene)amino]-3H-oxepine-4,5,6-tricarboxylate is sourced from PubChem (CID 134873267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).