3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid

C28H25ClF2O6S — CID 123515548

IUPAC3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid
SMILESCOc1cc(S(=O)(=O)C2CC(CCC(=O)O)Oc3ccc(C=C(C)c4c(F)cccc4Cl)cc32)ccc1F
InChIInChI=1S/C28H25ClF2O6S/c1-16(28-21(29)4-3-5-23(28)31)12-17-6-10-24-20(13-17)26(14-18(37-24)7-11-27(32)33)38(34,35)19-8-9-22(30)25(15-19)36-2/h3-6,8-10,12-13,15,18,26H,7,11,14H2,1-2H3,(H,32,33)
InChIKeyCSLUKANXRLIQSE-UHFFFAOYSA-N
MW563.02 g/mol
LogP6.72
Rot. Bonds8

About 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid

3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid (PubChem CID 123515548) has the molecular formula C28H25ClF2O6S and a molecular weight of 563.02 g/mol. Its IUPAC name is 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid
PubChem CID123515548
Molecular FormulaC28H25ClF2O6S
Molecular Weight563.02 g/mol
Exact Mass562.10
IUPAC Name3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid
SMILESCOc1cc(S(=O)(=O)C2CC(CCC(=O)O)Oc3ccc(C=C(C)c4c(F)cccc4Cl)cc32)ccc1F
InChIInChI=1S/C28H25ClF2O6S/c1-16(28-21(29)4-3-5-23(28)31)12-17-6-10-24-20(13-17)26(14-18(37-24)7-11-27(32)33)38(34,35)19-8-9-22(30)25(15-19)36-2/h3-6,8-10,12-13,15,18,26H,7,11,14H2,1-2H3,(H,32,33)
InChIKeyCSLUKANXRLIQSE-UHFFFAOYSA-N
XLogP6.72
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.02
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The IUPAC name of 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid (CID 123515548) is 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid.
What is the SMILES notation for 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The canonical SMILES for 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid is COc1cc(S(=O)(=O)C2CC(CCC(=O)O)Oc3ccc(C=C(C)c4c(F)cccc4Cl)cc32)ccc1F.
What is the InChIKey of 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The InChIKey is CSLUKANXRLIQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF2O6S/c1-16(28-21(29)4-3-5-23(28)31)12-17-6-10-24-20(13-17)26(14-18(37-24)7-11-27(32)33)38(34,35)19-8-9-22(30)25(15-19)36-2/h3-6,8-10,12-13,15,18,26H,7,11,14H2,1-2H3,(H,32,33).
What are the key properties of 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid has a molecular weight of 563.02 g/mol, XLogP of 6.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(4-fluoro-3-methoxyphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid is sourced from PubChem (CID 123515548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).