cis-(1R,2R)-2-[(2R)-6-(5-cyclobutyloxy-2-fluoro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylic acid

C24H25FO5 — CID 134153298

IUPACcis-(1R,2R)-2-[(2R)-6-(5-cyclobutyloxy-2-fluoro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(OC2CCC2)cc(-c2ccc3c(c2)CC[C@H]([C@@H]2C[C@H]2C(=O)O)O3)c1F
InChIInChI=1S/C24H25FO5/c1-28-22-11-16(29-15-3-2-4-15)10-17(23(22)25)13-5-7-20-14(9-13)6-8-21(30-20)18-12-19(18)24(26)27/h5,7,9-11,15,18-19,21H,2-4,6,8,12H2,1H3,(H,26,27)/t18-,19-,21-/m1/s1
InChIKeyKGVVLWXNJCAKLX-SFHLNBCPSA-N
MW412.46 g/mol
LogP4.85
Rot. Bonds6

About cis-(1R,2R)-2-[(2R)-6-(5-cyclobutyloxy-2-fluoro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylic acid

cis-(1R,2R)-2-[(2R)-6-(5-cyclobutyloxy-2-fluoro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylic acid (PubChem CID 134153298) has the molecular formula C24H25FO5 and a molecular weight of 412.46 g/mol. Its IUPAC name is cis-(1R,2R)-2-[(2R)-6-(5-cyclobutyloxy-2-fluoro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2R)-2-[(2R)-6-(5-cyclobutyloxy-2-fluoro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylic acid
PubChem CID134153298
Molecular FormulaC24H25FO5
Molecular Weight412.46 g/mol
Exact Mass412.17
IUPAC Namecis-(1R,2R)-2-[(2R)-6-(5-cyclobutyloxy-2-fluoro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(OC2CCC2)cc(-c2ccc3c(c2)CC[C@H]([C@@H]2C[C@H]2C(=O)O)O3)c1F
InChIInChI=1S/C24H25FO5/c1-28-22-11-16(29-15-3-2-4-15)10-17(23(22)25)13-5-7-20-14(9-13)6-8-21(30-20)18-12-19(18)24(26)27/h5,7,9-11,15,18-19,21H,2-4,6,8,12H2,1H3,(H,26,27)/t18-,19-,21-/m1/s1
InChIKeyKGVVLWXNJCAKLX-SFHLNBCPSA-N
XLogP4.85
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-2-[(2R)-6-(5-cyclobutyloxy-2-fluoro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,2R)-2-[(2R)-6-(5-cyclobutyloxy-2-fluoro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylic acid (CID 134153298) is cis-(1R,2R)-2-[(2R)-6-(5-cyclobutyloxy-2-fluoro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2R)-2-[(2R)-6-(5-cyclobutyloxy-2-fluoro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2R)-2-[(2R)-6-(5-cyclobutyloxy-2-fluoro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylic acid is COc1cc(OC2CCC2)cc(-c2ccc3c(c2)CC[C@H]([C@@H]2C[C@H]2C(=O)O)O3)c1F.
What is the InChIKey of cis-(1R,2R)-2-[(2R)-6-(5-cyclobutyloxy-2-fluoro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylic acid?
The InChIKey is KGVVLWXNJCAKLX-SFHLNBCPSA-N. The full InChI is InChI=1S/C24H25FO5/c1-28-22-11-16(29-15-3-2-4-15)10-17(23(22)25)13-5-7-20-14(9-13)6-8-21(30-20)18-12-19(18)24(26)27/h5,7,9-11,15,18-19,21H,2-4,6,8,12H2,1H3,(H,26,27)/t18-,19-,21-/m1/s1.
What are the key properties of cis-(1R,2R)-2-[(2R)-6-(5-cyclobutyloxy-2-fluoro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylic acid?
cis-(1R,2R)-2-[(2R)-6-(5-cyclobutyloxy-2-fluoro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylic acid has a molecular weight of 412.46 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-2-[(2R)-6-(5-cyclobutyloxy-2-fluoro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 134153298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).