ethyl 3-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-(4-fluoro-3-methoxyphenyl)sulfanyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoate

C30H31ClF2O5S — CID 126662443

About ethyl 3-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-(4-fluoro-3-methoxyphenyl)sulfanyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoate

ethyl 3-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-(4-fluoro-3-methoxyphenyl)sulfanyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoate (PubChem CID 126662443) has the molecular formula C30H31ClF2O5S and a molecular weight of 577.09 g/mol. Its IUPAC name is ethyl 3-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-(4-fluoro-3-methoxyphenyl)sulfanyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: ethyl 3-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-(4-fluoro-3-methoxyphenyl)sulfanyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoate
• PubChem CID: 126662443
• Molecular Formula: C30H31ClF2O5S
• Molecular Weight: 577.09 g/mol
• Exact Mass: 576.15
• IUPAC Name: ethyl 3-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-(4-fluoro-3-methoxyphenyl)sulfanyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoate
• SMILES: CCOC(=O)C(C)(C)CC1CC(Sc2ccc(F)c(OC)c2)c2cc(OCc3c(F)cccc3Cl)ccc2O1
• InChI: InChI=1S/C30H31ClF2O5S/c1-5-36-29(34)30(2,3)16-19-14-28(39-20-10-11-25(33)27(15-20)35-4)21-13-18(9-12-26(21)38-19)37-17-22-23(31)7-6-8-24(22)32/h6-13,15,19,28H,5,14,16-17H2,1-4H3
• InChIKey: GGULYOGBGWFKIN-UHFFFAOYSA-N
• XLogP: 8.17
• TPSA: 53.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.09
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-(4-fluoro-3-methoxyphenyl)sulfanyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoate?

The IUPAC name of ethyl 3-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-(4-fluoro-3-methoxyphenyl)sulfanyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoate (CID 126662443) is ethyl 3-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-(4-fluoro-3-methoxyphenyl)sulfanyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoate.

What is the SMILES notation for ethyl 3-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-(4-fluoro-3-methoxyphenyl)sulfanyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoate?

The canonical SMILES for ethyl 3-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-(4-fluoro-3-methoxyphenyl)sulfanyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoate is CCOC(=O)C(C)(C)CC1CC(Sc2ccc(F)c(OC)c2)c2cc(OCc3c(F)cccc3Cl)ccc2O1.

What is the InChIKey of ethyl 3-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-(4-fluoro-3-methoxyphenyl)sulfanyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoate?

The InChIKey is GGULYOGBGWFKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClF2O5S/c1-5-36-29(34)30(2,3)16-19-14-28(39-20-10-11-25(33)27(15-20)35-4)21-13-18(9-12-26(21)38-19)37-17-22-23(31)7-6-8-24(22)32/h6-13,15,19,28H,5,14,16-17H2,1-4H3.

What are the key properties of ethyl 3-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-(4-fluoro-3-methoxyphenyl)sulfanyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoate?

ethyl 3-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-(4-fluoro-3-methoxyphenyl)sulfanyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoate has a molecular weight of 577.09 g/mol, XLogP of 8.17, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-(4-fluoro-3-methoxyphenyl)sulfanyl-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 126662443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).