diethyl 2-chloro-4-phenylazulene-1,3-dicarboxylate

C22H19ClO4 — CID 10500140

IUPACdiethyl 2-chloro-4-phenylazulene-1,3-dicarboxylate
SMILESCCOC(=O)c1c2ccccc(-c3ccccc3)c-2c(C(=O)OCC)c1Cl
InChIInChI=1S/C22H19ClO4/c1-3-26-21(24)18-16-13-9-8-12-15(14-10-6-5-7-11-14)17(16)19(20(18)23)22(25)27-4-2/h5-13H,3-4H2,1-2H3
InChIKeyNKMYBZGKRHMICK-UHFFFAOYSA-N
MW382.84 g/mol
LogP5.47
Rot. Bonds5

About diethyl 2-chloro-4-phenylazulene-1,3-dicarboxylate

diethyl 2-chloro-4-phenylazulene-1,3-dicarboxylate (PubChem CID 10500140) has the molecular formula C22H19ClO4 and a molecular weight of 382.84 g/mol. Its IUPAC name is diethyl 2-chloro-4-phenylazulene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-chloro-4-phenylazulene-1,3-dicarboxylate
PubChem CID10500140
Molecular FormulaC22H19ClO4
Molecular Weight382.84 g/mol
Exact Mass382.10
IUPAC Namediethyl 2-chloro-4-phenylazulene-1,3-dicarboxylate
SMILESCCOC(=O)c1c2ccccc(-c3ccccc3)c-2c(C(=O)OCC)c1Cl
InChIInChI=1S/C22H19ClO4/c1-3-26-21(24)18-16-13-9-8-12-15(14-10-6-5-7-11-14)17(16)19(20(18)23)22(25)27-4-2/h5-13H,3-4H2,1-2H3
InChIKeyNKMYBZGKRHMICK-UHFFFAOYSA-N
XLogP5.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.84
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-chloro-4-phenylcyclohepta[b]pyrrole-3-carboxylate
CID 10519135
ethyl 2-methyl-6-phenylbenzoate
CID 86249615
ethyl 2-chloro-8-phenylcyclohepta[b]pyrrole-3-carboxylate
CID 10614988
ethyl 5-chloro-2-hydroxy-3,6-dimethyl-4-phenylbenzoate
CID 101384022
ethyl 2-amino-3-chloro-6-phenylbenzoate
CID 107529091
ethyl 2-aminoazulene-1-carboxylate
CID 11458568
ethyl 4-phenyl-2-sulfanylidene-1H-pyridine-3-carboxylate
CID 135563860
ethyl 4-(4-chlorophenyl)-2-oxo-6-phenylpyran-3-carboxylate
CID 138984790
ethyl 2-amino-4-phenyl-1H-pyrrole-3-carboxylate
CID 2763622
ethyl 1-methylidene-3-phenylindene-2-carboxylate
CID 25050658
diethyl 5-[3,5-bis(ethoxycarbonyl)-4-phenyl-1H-pyrrol-2-yl]-3-phenyl-1H-pyrrole-2,4-dicarboxylate
CID 11731481
ethyl 2-hydroxy-4-phenylnaphthalene-1-carboxylate
CID 13200815

Frequently Asked Questions

What is the IUPAC name of diethyl 2-chloro-4-phenylazulene-1,3-dicarboxylate?
The IUPAC name of diethyl 2-chloro-4-phenylazulene-1,3-dicarboxylate (CID 10500140) is diethyl 2-chloro-4-phenylazulene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 2-chloro-4-phenylazulene-1,3-dicarboxylate?
The canonical SMILES for diethyl 2-chloro-4-phenylazulene-1,3-dicarboxylate is CCOC(=O)c1c2ccccc(-c3ccccc3)c-2c(C(=O)OCC)c1Cl.
What is the InChIKey of diethyl 2-chloro-4-phenylazulene-1,3-dicarboxylate?
The InChIKey is NKMYBZGKRHMICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClO4/c1-3-26-21(24)18-16-13-9-8-12-15(14-10-6-5-7-11-14)17(16)19(20(18)23)22(25)27-4-2/h5-13H,3-4H2,1-2H3.
What are the key properties of diethyl 2-chloro-4-phenylazulene-1,3-dicarboxylate?
diethyl 2-chloro-4-phenylazulene-1,3-dicarboxylate has a molecular weight of 382.84 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-chloro-4-phenylazulene-1,3-dicarboxylate is sourced from PubChem (CID 10500140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).