methyl 3-butoxy-6,7-diethoxyphenanthrene-9-carboxylate

C24H28O5 — CID 118485785

IUPACmethyl 3-butoxy-6,7-diethoxyphenanthrene-9-carboxylate
SMILESCCCCOc1ccc2cc(C(=O)OC)c3cc(OCC)c(OCC)cc3c2c1
InChIInChI=1S/C24H28O5/c1-5-8-11-29-17-10-9-16-12-21(24(25)26-4)20-15-23(28-7-3)22(27-6-2)14-19(20)18(16)13-17/h9-10,12-15H,5-8,11H2,1-4H3
InChIKeyOTCKYTBCTDEQSJ-UHFFFAOYSA-N
MW396.48 g/mol
LogP5.76
Rot. Bonds9

About methyl 3-butoxy-6,7-diethoxyphenanthrene-9-carboxylate

methyl 3-butoxy-6,7-diethoxyphenanthrene-9-carboxylate (PubChem CID 118485785) has the molecular formula C24H28O5 and a molecular weight of 396.48 g/mol. Its IUPAC name is methyl 3-butoxy-6,7-diethoxyphenanthrene-9-carboxylate.

Molecular Properties

Compound Namemethyl 3-butoxy-6,7-diethoxyphenanthrene-9-carboxylate
PubChem CID118485785
Molecular FormulaC24H28O5
Molecular Weight396.48 g/mol
Exact Mass396.19
IUPAC Namemethyl 3-butoxy-6,7-diethoxyphenanthrene-9-carboxylate
SMILESCCCCOc1ccc2cc(C(=O)OC)c3cc(OCC)c(OCC)cc3c2c1
InChIInChI=1S/C24H28O5/c1-5-8-11-29-17-10-9-16-12-21(24(25)26-4)20-15-23(28-7-3)22(27-6-2)14-19(20)18(16)13-17/h9-10,12-15H,5-8,11H2,1-4H3
InChIKeyOTCKYTBCTDEQSJ-UHFFFAOYSA-N
XLogP5.76
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.48
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 1,2,6,7-tetraethoxyphenanthrene-9-carboxylate
CID 162515113
methyl 6-methyl-2,3-dipropoxyphenanthrene-9-carboxylate
CID 162515122
methyl 2-acetyloxy-4-butoxybenzoate
CID 46841949
methyl 2-fluoro-4-octoxybenzoate
CID 59683755
methyl 5-decoxy-2-hydroxybenzoate
CID 54520476
methyl 5-[4-[4-(4-butoxyphenyl)benzoyl]oxybenzoyl]oxy-2-ethoxybenzoate
CID 89354017
methyl 6-butoxy-1-benzofuran-2-carboxylate
CID 70308418
methyl 2-chloro-7-ethoxyquinoline-3-carboxylate
CID 119054864
methyl 3,4,5-tributoxy-2-(2,3,4-tributoxy-6-methoxycarbonylphenyl)benzoate
CID 89142847
methyl 2-butoxy-4-chlorobenzoate
CID 78846722
methyl 2-but-2-enoxy-4-octoxybenzoate
CID 57075963
methyl 4-butoxy-2-(2-methylphenyl)benzoate
CID 139771963

Frequently Asked Questions

What is the IUPAC name of methyl 3-butoxy-6,7-diethoxyphenanthrene-9-carboxylate?
The IUPAC name of methyl 3-butoxy-6,7-diethoxyphenanthrene-9-carboxylate (CID 118485785) is methyl 3-butoxy-6,7-diethoxyphenanthrene-9-carboxylate.
What is the SMILES notation for methyl 3-butoxy-6,7-diethoxyphenanthrene-9-carboxylate?
The canonical SMILES for methyl 3-butoxy-6,7-diethoxyphenanthrene-9-carboxylate is CCCCOc1ccc2cc(C(=O)OC)c3cc(OCC)c(OCC)cc3c2c1.
What is the InChIKey of methyl 3-butoxy-6,7-diethoxyphenanthrene-9-carboxylate?
The InChIKey is OTCKYTBCTDEQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O5/c1-5-8-11-29-17-10-9-16-12-21(24(25)26-4)20-15-23(28-7-3)22(27-6-2)14-19(20)18(16)13-17/h9-10,12-15H,5-8,11H2,1-4H3.
What are the key properties of methyl 3-butoxy-6,7-diethoxyphenanthrene-9-carboxylate?
methyl 3-butoxy-6,7-diethoxyphenanthrene-9-carboxylate has a molecular weight of 396.48 g/mol, XLogP of 5.76, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-butoxy-6,7-diethoxyphenanthrene-9-carboxylate is sourced from PubChem (CID 118485785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).