ethyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)naphthalen-1-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C27H30O4 — CID 86709339

IUPACethyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)naphthalen-1-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)C(OC(C)(C)C)c1c(-c2ccc3c(c2)CCCO3)ccc2ccccc12
InChIInChI=1S/C27H30O4/c1-5-29-26(28)25(31-27(2,3)4)24-21-11-7-6-9-18(21)12-14-22(24)19-13-15-23-20(17-19)10-8-16-30-23/h6-7,9,11-15,17,25H,5,8,10,16H2,1-4H3
InChIKeyXUYAURNSZDCTKZ-UHFFFAOYSA-N
MW418.53 g/mol
LogP6.25
Rot. Bonds5

About ethyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)naphthalen-1-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)naphthalen-1-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 86709339) has the molecular formula C27H30O4 and a molecular weight of 418.53 g/mol. Its IUPAC name is ethyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)naphthalen-1-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)naphthalen-1-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID86709339
Molecular FormulaC27H30O4
Molecular Weight418.53 g/mol
Exact Mass418.21
IUPAC Nameethyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)naphthalen-1-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)C(OC(C)(C)C)c1c(-c2ccc3c(c2)CCCO3)ccc2ccccc12
InChIInChI=1S/C27H30O4/c1-5-29-26(28)25(31-27(2,3)4)24-21-11-7-6-9-18(21)12-14-22(24)19-13-15-23-20(17-19)10-8-16-30-23/h6-7,9,11-15,17,25H,5,8,10,16H2,1-4H3
InChIKeyXUYAURNSZDCTKZ-UHFFFAOYSA-N
XLogP6.25
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.53
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)naphthalen-1-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of ethyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)naphthalen-1-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 86709339) is ethyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)naphthalen-1-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for ethyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)naphthalen-1-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for ethyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)naphthalen-1-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)C(OC(C)(C)C)c1c(-c2ccc3c(c2)CCCO3)ccc2ccccc12.
What is the InChIKey of ethyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)naphthalen-1-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is XUYAURNSZDCTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O4/c1-5-29-26(28)25(31-27(2,3)4)24-21-11-7-6-9-18(21)12-14-22(24)19-13-15-23-20(17-19)10-8-16-30-23/h6-7,9,11-15,17,25H,5,8,10,16H2,1-4H3.
What are the key properties of ethyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)naphthalen-1-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
ethyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)naphthalen-1-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 418.53 g/mol, XLogP of 6.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)naphthalen-1-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 86709339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).