[2-(2-acetyloxy-4-phenylmethoxyphenyl)-3,4-dihydro-2H-chromen-7-yl] dodecanoate

C36H44O6 — CID 139828255

IUPAC[2-(2-acetyloxy-4-phenylmethoxyphenyl)-3,4-dihydro-2H-chromen-7-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)Oc1ccc2c(c1)OC(c1ccc(OCc3ccccc3)cc1OC(C)=O)CC2
InChIInChI=1S/C36H44O6/c1-3-4-5-6-7-8-9-10-14-17-36(38)41-31-20-18-29-19-23-33(42-34(29)25-31)32-22-21-30(24-35(32)40-27(2)37)39-26-28-15-12-11-13-16-28/h11-13,15-16,18,20-22,24-25,33H,3-10,14,17,19,23,26H2,1-2H3
InChIKeyNRKORXULUVOAQS-UHFFFAOYSA-N
MW572.74 g/mol
LogP9.08
Rot. Bonds16

About [2-(2-acetyloxy-4-phenylmethoxyphenyl)-3,4-dihydro-2H-chromen-7-yl] dodecanoate

[2-(2-acetyloxy-4-phenylmethoxyphenyl)-3,4-dihydro-2H-chromen-7-yl] dodecanoate (PubChem CID 139828255) has the molecular formula C36H44O6 and a molecular weight of 572.74 g/mol. Its IUPAC name is [2-(2-acetyloxy-4-phenylmethoxyphenyl)-3,4-dihydro-2H-chromen-7-yl] dodecanoate.

Molecular Properties

Compound Name[2-(2-acetyloxy-4-phenylmethoxyphenyl)-3,4-dihydro-2H-chromen-7-yl] dodecanoate
PubChem CID139828255
Molecular FormulaC36H44O6
Molecular Weight572.74 g/mol
Exact Mass572.31
IUPAC Name[2-(2-acetyloxy-4-phenylmethoxyphenyl)-3,4-dihydro-2H-chromen-7-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)Oc1ccc2c(c1)OC(c1ccc(OCc3ccccc3)cc1OC(C)=O)CC2
InChIInChI=1S/C36H44O6/c1-3-4-5-6-7-8-9-10-14-17-36(38)41-31-20-18-29-19-23-33(42-34(29)25-31)32-22-21-30(24-35(32)40-27(2)37)39-26-28-15-12-11-13-16-28/h11-13,15-16,18,20-22,24-25,33H,3-10,14,17,19,23,26H2,1-2H3
InChIKeyNRKORXULUVOAQS-UHFFFAOYSA-N
XLogP9.08
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.74
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2-acetyloxy-4-phenylmethoxyphenyl)-3,4-dihydro-2H-chromen-7-yl] dodecanoate?
The IUPAC name of [2-(2-acetyloxy-4-phenylmethoxyphenyl)-3,4-dihydro-2H-chromen-7-yl] dodecanoate (CID 139828255) is [2-(2-acetyloxy-4-phenylmethoxyphenyl)-3,4-dihydro-2H-chromen-7-yl] dodecanoate.
What is the SMILES notation for [2-(2-acetyloxy-4-phenylmethoxyphenyl)-3,4-dihydro-2H-chromen-7-yl] dodecanoate?
The canonical SMILES for [2-(2-acetyloxy-4-phenylmethoxyphenyl)-3,4-dihydro-2H-chromen-7-yl] dodecanoate is CCCCCCCCCCCC(=O)Oc1ccc2c(c1)OC(c1ccc(OCc3ccccc3)cc1OC(C)=O)CC2.
What is the InChIKey of [2-(2-acetyloxy-4-phenylmethoxyphenyl)-3,4-dihydro-2H-chromen-7-yl] dodecanoate?
The InChIKey is NRKORXULUVOAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44O6/c1-3-4-5-6-7-8-9-10-14-17-36(38)41-31-20-18-29-19-23-33(42-34(29)25-31)32-22-21-30(24-35(32)40-27(2)37)39-26-28-15-12-11-13-16-28/h11-13,15-16,18,20-22,24-25,33H,3-10,14,17,19,23,26H2,1-2H3.
What are the key properties of [2-(2-acetyloxy-4-phenylmethoxyphenyl)-3,4-dihydro-2H-chromen-7-yl] dodecanoate?
[2-(2-acetyloxy-4-phenylmethoxyphenyl)-3,4-dihydro-2H-chromen-7-yl] dodecanoate has a molecular weight of 572.74 g/mol, XLogP of 9.08, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-acetyloxy-4-phenylmethoxyphenyl)-3,4-dihydro-2H-chromen-7-yl] dodecanoate is sourced from PubChem (CID 139828255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).