methyl 2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-3-[(4-methylphenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C32H37FO5 — CID 121367314

IUPACmethyl 2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-3-[(4-methylphenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)C(OC(C)(C)C)c1c(C)ccc(OCc2ccc(C)cc2)c1-c1cc(F)c2c(c1C)CCCO2
InChIInChI=1S/C32H37FO5/c1-19-10-13-22(14-11-19)18-37-26-15-12-20(2)27(30(31(34)35-7)38-32(4,5)6)28(26)24-17-25(33)29-23(21(24)3)9-8-16-36-29/h10-15,17,30H,8-9,16,18H2,1-7H3
InChIKeyKQBDNVWNGMOJFS-UHFFFAOYSA-N
MW520.64 g/mol
LogP7.35
Rot. Bonds7

About methyl 2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-3-[(4-methylphenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate

methyl 2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-3-[(4-methylphenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 121367314) has the molecular formula C32H37FO5 and a molecular weight of 520.64 g/mol. Its IUPAC name is methyl 2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-3-[(4-methylphenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-3-[(4-methylphenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID121367314
Molecular FormulaC32H37FO5
Molecular Weight520.64 g/mol
Exact Mass520.26
IUPAC Namemethyl 2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-3-[(4-methylphenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)C(OC(C)(C)C)c1c(C)ccc(OCc2ccc(C)cc2)c1-c1cc(F)c2c(c1C)CCCO2
InChIInChI=1S/C32H37FO5/c1-19-10-13-22(14-11-19)18-37-26-15-12-20(2)27(30(31(34)35-7)38-32(4,5)6)28(26)24-17-25(33)29-23(21(24)3)9-8-16-36-29/h10-15,17,30H,8-9,16,18H2,1-7H3
InChIKeyKQBDNVWNGMOJFS-UHFFFAOYSA-N
XLogP7.35
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.64
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-3-[(4-methylphenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-3-[(4-methylphenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of methyl 2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-3-[(4-methylphenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 121367314) is methyl 2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-3-[(4-methylphenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for methyl 2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-3-[(4-methylphenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for methyl 2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-3-[(4-methylphenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)C(OC(C)(C)C)c1c(C)ccc(OCc2ccc(C)cc2)c1-c1cc(F)c2c(c1C)CCCO2.
What is the InChIKey of methyl 2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-3-[(4-methylphenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is KQBDNVWNGMOJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FO5/c1-19-10-13-22(14-11-19)18-37-26-15-12-20(2)27(30(31(34)35-7)38-32(4,5)6)28(26)24-17-25(33)29-23(21(24)3)9-8-16-36-29/h10-15,17,30H,8-9,16,18H2,1-7H3.
What are the key properties of methyl 2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-3-[(4-methylphenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
methyl 2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-3-[(4-methylphenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 520.64 g/mol, XLogP of 7.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-3-[(4-methylphenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 121367314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).