diethyl 9-phenyl-5,7,8,9-tetrahydrobenzo[7]annulene-6,6-dicarboxylate

C23H26O4 — CID 54763664

IUPACdiethyl 9-phenyl-5,7,8,9-tetrahydrobenzo[7]annulene-6,6-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCC(c2ccccc2)c2ccccc2C1
InChIInChI=1S/C23H26O4/c1-3-26-21(24)23(22(25)27-4-2)15-14-20(17-10-6-5-7-11-17)19-13-9-8-12-18(19)16-23/h5-13,20H,3-4,14-16H2,1-2H3
InChIKeyOESYHIBVQCZAFC-UHFFFAOYSA-N
MW366.46 g/mol
LogP4.27
Rot. Bonds5

About diethyl 9-phenyl-5,7,8,9-tetrahydrobenzo[7]annulene-6,6-dicarboxylate

diethyl 9-phenyl-5,7,8,9-tetrahydrobenzo[7]annulene-6,6-dicarboxylate (PubChem CID 54763664) has the molecular formula C23H26O4 and a molecular weight of 366.46 g/mol. Its IUPAC name is diethyl 9-phenyl-5,7,8,9-tetrahydrobenzo[7]annulene-6,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 9-phenyl-5,7,8,9-tetrahydrobenzo[7]annulene-6,6-dicarboxylate
PubChem CID54763664
Molecular FormulaC23H26O4
Molecular Weight366.46 g/mol
Exact Mass366.18
IUPAC Namediethyl 9-phenyl-5,7,8,9-tetrahydrobenzo[7]annulene-6,6-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCC(c2ccccc2)c2ccccc2C1
InChIInChI=1S/C23H26O4/c1-3-26-21(24)23(22(25)27-4-2)15-14-20(17-10-6-5-7-11-17)19-13-9-8-12-18(19)16-23/h5-13,20H,3-4,14-16H2,1-2H3
InChIKeyOESYHIBVQCZAFC-UHFFFAOYSA-N
XLogP4.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 175969639
ethyl 1-acetyl-3-(benzylamino)cyclopentane-1-carboxylate
CID 72761340
ethyl 2-phenyl-1-propylcyclohexane-1-carboxylate
CID 70449516
diethyl 3-phenylmethoxycyclopentane-1,1-dicarboxylate
CID 18970180
ethyl 2-phenyl-1,3-dihydroindene-2-carboxylate
CID 118559917
cis-ethyl (1S,2R)-2-phenyl-1-propylcyclopropane-1-carboxylate
CID 101471522
diethyl (4Z)-4-benzylidene-1,3-dihydronaphthalene-2,2-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of diethyl 9-phenyl-5,7,8,9-tetrahydrobenzo[7]annulene-6,6-dicarboxylate?
The IUPAC name of diethyl 9-phenyl-5,7,8,9-tetrahydrobenzo[7]annulene-6,6-dicarboxylate (CID 54763664) is diethyl 9-phenyl-5,7,8,9-tetrahydrobenzo[7]annulene-6,6-dicarboxylate.
What is the SMILES notation for diethyl 9-phenyl-5,7,8,9-tetrahydrobenzo[7]annulene-6,6-dicarboxylate?
The canonical SMILES for diethyl 9-phenyl-5,7,8,9-tetrahydrobenzo[7]annulene-6,6-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CCC(c2ccccc2)c2ccccc2C1.
What is the InChIKey of diethyl 9-phenyl-5,7,8,9-tetrahydrobenzo[7]annulene-6,6-dicarboxylate?
The InChIKey is OESYHIBVQCZAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O4/c1-3-26-21(24)23(22(25)27-4-2)15-14-20(17-10-6-5-7-11-17)19-13-9-8-12-18(19)16-23/h5-13,20H,3-4,14-16H2,1-2H3.
What are the key properties of diethyl 9-phenyl-5,7,8,9-tetrahydrobenzo[7]annulene-6,6-dicarboxylate?
diethyl 9-phenyl-5,7,8,9-tetrahydrobenzo[7]annulene-6,6-dicarboxylate has a molecular weight of 366.46 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 9-phenyl-5,7,8,9-tetrahydrobenzo[7]annulene-6,6-dicarboxylate is sourced from PubChem (CID 54763664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).