6-(4-methoxyphenoxy)hexyl 5-phenyltetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate

C27H30O4 — CID 14938330

IUPAC6-(4-methoxyphenoxy)hexyl 5-phenyltetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate
SMILESCOc1ccc(OCCCCCCOC(=O)C23C4CC5C(C42)C53c2ccccc2)cc1
InChIInChI=1S/C27H30O4/c1-29-19-11-13-20(14-12-19)30-15-7-2-3-8-16-31-25(28)27-22-17-21-23(24(22)27)26(21,27)18-9-5-4-6-10-18/h4-6,9-14,21-24H,2-3,7-8,15-17H2,1H3
InChIKeyLAGBETNHHSNMAR-UHFFFAOYSA-N
MW418.53 g/mol
LogP5.01
Rot. Bonds11

About 6-(4-methoxyphenoxy)hexyl 5-phenyltetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate

6-(4-methoxyphenoxy)hexyl 5-phenyltetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate (PubChem CID 14938330) has the molecular formula C27H30O4 and a molecular weight of 418.53 g/mol. Its IUPAC name is 6-(4-methoxyphenoxy)hexyl 5-phenyltetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate.

Molecular Properties

Compound Name6-(4-methoxyphenoxy)hexyl 5-phenyltetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate
PubChem CID14938330
Molecular FormulaC27H30O4
Molecular Weight418.53 g/mol
Exact Mass418.21
IUPAC Name6-(4-methoxyphenoxy)hexyl 5-phenyltetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate
SMILESCOc1ccc(OCCCCCCOC(=O)C23C4CC5C(C42)C53c2ccccc2)cc1
InChIInChI=1S/C27H30O4/c1-29-19-11-13-20(14-12-19)30-15-7-2-3-8-16-31-25(28)27-22-17-21-23(24(22)27)26(21,27)18-9-5-4-6-10-18/h4-6,9-14,21-24H,2-3,7-8,15-17H2,1H3
InChIKeyLAGBETNHHSNMAR-UHFFFAOYSA-N
XLogP5.01
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.53
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(4-methoxyphenoxy)hexyl 5-phenyltetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate with MolForge

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Related Compounds

bis[4-[4-(4-methoxyphenyl)phenoxy]butyl] (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 102001339
5-[4-(5-benzoyloxypentoxy)phenoxy]pentyl benzoate
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[4-[8-(4-benzoylphenoxy)octoxy]phenyl]-phenylmethanone
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[4-[10-(4-methoxyphenoxy)decoxy]phenyl]-phenyldiazene
CID 71420351
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CID 90318886
8-(4-methoxyphenoxy)-2-methyloctanoic acid
CID 10221340
8-(4-methoxybenzoyl)oxyoctyl 4-methoxybenzoate
CID 22375919
tetradecyl 2-[(2S,5R)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)oxolan-2-yl]acetate
CID 10817094
1-amino-N-[3-(4-methoxyphenoxy)propyl]cyclopentane-1-carboxamide
CID 119302828
11-(4-benzoylphenoxy)undecyl 2-bromo-2-methylpropanoate
CID 153483732
6-[4-(4-methoxyphenyl)phenoxy]hexyl 2-methylbutanoate
CID 22983350
3-[2-(4-methoxyphenyl)acetyl]oxypropyl 2-(4-methoxyphenyl)acetate
CID 55393887

Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxyphenoxy)hexyl 5-phenyltetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate?
The IUPAC name of 6-(4-methoxyphenoxy)hexyl 5-phenyltetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate (CID 14938330) is 6-(4-methoxyphenoxy)hexyl 5-phenyltetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate.
What is the SMILES notation for 6-(4-methoxyphenoxy)hexyl 5-phenyltetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate?
The canonical SMILES for 6-(4-methoxyphenoxy)hexyl 5-phenyltetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate is COc1ccc(OCCCCCCOC(=O)C23C4CC5C(C42)C53c2ccccc2)cc1.
What is the InChIKey of 6-(4-methoxyphenoxy)hexyl 5-phenyltetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate?
The InChIKey is LAGBETNHHSNMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O4/c1-29-19-11-13-20(14-12-19)30-15-7-2-3-8-16-31-25(28)27-22-17-21-23(24(22)27)26(21,27)18-9-5-4-6-10-18/h4-6,9-14,21-24H,2-3,7-8,15-17H2,1H3.
What are the key properties of 6-(4-methoxyphenoxy)hexyl 5-phenyltetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate?
6-(4-methoxyphenoxy)hexyl 5-phenyltetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate has a molecular weight of 418.53 g/mol, XLogP of 5.01, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenoxy)hexyl 5-phenyltetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate is sourced from PubChem (CID 14938330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).