methyl 1,2,6,7-tetraethoxyphenanthrene-9-carboxylate

C24H28O6 — CID 162515113

IUPACmethyl 1,2,6,7-tetraethoxyphenanthrene-9-carboxylate
SMILESCCOc1cc2c(C(=O)OC)cc3c(OCC)c(OCC)ccc3c2cc1OCC
InChIInChI=1S/C24H28O6/c1-6-27-20-11-10-15-16-13-21(28-7-2)22(29-8-3)14-17(16)19(24(25)26-5)12-18(15)23(20)30-9-4/h10-14H,6-9H2,1-5H3
InChIKeyCQNUCDKBLSJCRA-UHFFFAOYSA-N
MW412.48 g/mol
LogP5.37
Rot. Bonds9

About methyl 1,2,6,7-tetraethoxyphenanthrene-9-carboxylate

methyl 1,2,6,7-tetraethoxyphenanthrene-9-carboxylate (PubChem CID 162515113) has the molecular formula C24H28O6 and a molecular weight of 412.48 g/mol. Its IUPAC name is methyl 1,2,6,7-tetraethoxyphenanthrene-9-carboxylate.

Molecular Properties

Compound Namemethyl 1,2,6,7-tetraethoxyphenanthrene-9-carboxylate
PubChem CID162515113
Molecular FormulaC24H28O6
Molecular Weight412.48 g/mol
Exact Mass412.19
IUPAC Namemethyl 1,2,6,7-tetraethoxyphenanthrene-9-carboxylate
SMILESCCOc1cc2c(C(=O)OC)cc3c(OCC)c(OCC)ccc3c2cc1OCC
InChIInChI=1S/C24H28O6/c1-6-27-20-11-10-15-16-13-21(28-7-2)22(29-8-3)14-17(16)19(24(25)26-5)12-18(15)23(20)30-9-4/h10-14H,6-9H2,1-5H3
InChIKeyCQNUCDKBLSJCRA-UHFFFAOYSA-N
XLogP5.37
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.48
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

methyl 3-butoxy-6,7-diethoxyphenanthrene-9-carboxylate
CID 118485785
methyl 2-ethoxy-3,5-dihydroxybenzoate
CID 141013441
methyl 3-ethoxy-2-methoxybenzoate
CID 82161720
methyl 2-ethoxy-3-methoxybenzoate
CID 45094190
methyl 2-ethoxy-4-(2-methoxypropan-2-yl)benzoate
CID 67071349
methyl 6-methyl-2,3-dipropoxyphenanthrene-9-carboxylate
CID 162515122
methyl 3-ethoxy-5-hydroxy-4-methoxybenzoate
CID 177233535
methyl 3-bromo-5-(bromomethyl)-2-ethoxybenzoate
CID 146456843
dimethyl 6,7-diethoxy-1-pyridin-4-ylnaphthalene-2,3-dicarboxylate
CID 15224775
methyl 5-ethoxy-4-propoxy-1H-indole-2-carboxylate
CID 90682247
methyl 2-chloro-3-ethoxybenzoate
CID 153384236
methyl 2-ethoxy-3-hydroxy-5-thiophen-2-ylbenzoate
CID 175240014

Frequently Asked Questions

What is the IUPAC name of methyl 1,2,6,7-tetraethoxyphenanthrene-9-carboxylate?
The IUPAC name of methyl 1,2,6,7-tetraethoxyphenanthrene-9-carboxylate (CID 162515113) is methyl 1,2,6,7-tetraethoxyphenanthrene-9-carboxylate.
What is the SMILES notation for methyl 1,2,6,7-tetraethoxyphenanthrene-9-carboxylate?
The canonical SMILES for methyl 1,2,6,7-tetraethoxyphenanthrene-9-carboxylate is CCOc1cc2c(C(=O)OC)cc3c(OCC)c(OCC)ccc3c2cc1OCC.
What is the InChIKey of methyl 1,2,6,7-tetraethoxyphenanthrene-9-carboxylate?
The InChIKey is CQNUCDKBLSJCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O6/c1-6-27-20-11-10-15-16-13-21(28-7-2)22(29-8-3)14-17(16)19(24(25)26-5)12-18(15)23(20)30-9-4/h10-14H,6-9H2,1-5H3.
What are the key properties of methyl 1,2,6,7-tetraethoxyphenanthrene-9-carboxylate?
methyl 1,2,6,7-tetraethoxyphenanthrene-9-carboxylate has a molecular weight of 412.48 g/mol, XLogP of 5.37, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,2,6,7-tetraethoxyphenanthrene-9-carboxylate is sourced from PubChem (CID 162515113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).