(5S)-7-[2,2-diethyl-4-(4-fluorophenyl)chromen-3-yl]-3,5-dihydroxyhept-6-enoic acid

C26H29FO5 — CID 56995122

IUPAC(5S)-7-[2,2-diethyl-4-(4-fluorophenyl)chromen-3-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCCC1(CC)Oc2ccccc2C(c2ccc(F)cc2)=C1C=C[C@@H](O)CC(O)CC(=O)O
InChIInChI=1S/C26H29FO5/c1-3-26(4-2)22(14-13-19(28)15-20(29)16-24(30)31)25(17-9-11-18(27)12-10-17)21-7-5-6-8-23(21)32-26/h5-14,19-20,28-29H,3-4,15-16H2,1-2H3,(H,30,31)/t19-,20?/m1/s1
InChIKeyFIRYXYLHTDTNTN-FIWHBWSRSA-N
MW440.51 g/mol
LogP4.72
Rot. Bonds9

About (5S)-7-[2,2-diethyl-4-(4-fluorophenyl)chromen-3-yl]-3,5-dihydroxyhept-6-enoic acid

(5S)-7-[2,2-diethyl-4-(4-fluorophenyl)chromen-3-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 56995122) has the molecular formula C26H29FO5 and a molecular weight of 440.51 g/mol. Its IUPAC name is (5S)-7-[2,2-diethyl-4-(4-fluorophenyl)chromen-3-yl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

Compound Name(5S)-7-[2,2-diethyl-4-(4-fluorophenyl)chromen-3-yl]-3,5-dihydroxyhept-6-enoic acid
PubChem CID56995122
Molecular FormulaC26H29FO5
Molecular Weight440.51 g/mol
Exact Mass440.20
IUPAC Name(5S)-7-[2,2-diethyl-4-(4-fluorophenyl)chromen-3-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCCC1(CC)Oc2ccccc2C(c2ccc(F)cc2)=C1C=C[C@@H](O)CC(O)CC(=O)O
InChIInChI=1S/C26H29FO5/c1-3-26(4-2)22(14-13-19(28)15-20(29)16-24(30)31)25(17-9-11-18(27)12-10-17)21-7-5-6-8-23(21)32-26/h5-14,19-20,28-29H,3-4,15-16H2,1-2H3,(H,30,31)/t19-,20?/m1/s1
InChIKeyFIRYXYLHTDTNTN-FIWHBWSRSA-N
XLogP4.72
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (E,3R,5S)-7-[4-(4-fluorophenyl)spiro[chromene-2,1'-cyclopentane]-3-yl]-3,5-dihydroxyhept-6-enoate
CID 6918165
(E)-7-[9-(4-fluorophenyl)-7,7-dimethyl-1,4-dioxaspiro[4.5]dec-8-en-8-yl]-3,5-dihydroxyhept-6-enoic acid
CID 19887526
(E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid
CID 67279140
(E)-7-[2-tert-butyl-4-(4-fluorophenyl)-5-phenylfuran-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 14500325
(3R,5S)-7-[4-(4-fluorophenyl)-6-(2-methylphenyl)-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid
CID 57112188
(E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;zinc
CID 174650768
sodium;(3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;hydride
CID 172995871
(3R,5S)-7-[2-[2-(4-fluorophenyl)ethyl]phenyl]-3,5-dihydroxyhept-6-enoic acid
CID 70356818
(E,3S,5R)-7-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 14229349
(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;phosphoric acid
CID 75202663
(3R,5R)-7-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoic acid
CID 57168838
(E,3R,5S)-7-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoic acid
CID 15748319

Frequently Asked Questions

What is the IUPAC name of (5S)-7-[2,2-diethyl-4-(4-fluorophenyl)chromen-3-yl]-3,5-dihydroxyhept-6-enoic acid?
The IUPAC name of (5S)-7-[2,2-diethyl-4-(4-fluorophenyl)chromen-3-yl]-3,5-dihydroxyhept-6-enoic acid (CID 56995122) is (5S)-7-[2,2-diethyl-4-(4-fluorophenyl)chromen-3-yl]-3,5-dihydroxyhept-6-enoic acid.
What is the SMILES notation for (5S)-7-[2,2-diethyl-4-(4-fluorophenyl)chromen-3-yl]-3,5-dihydroxyhept-6-enoic acid?
The canonical SMILES for (5S)-7-[2,2-diethyl-4-(4-fluorophenyl)chromen-3-yl]-3,5-dihydroxyhept-6-enoic acid is CCC1(CC)Oc2ccccc2C(c2ccc(F)cc2)=C1C=C[C@@H](O)CC(O)CC(=O)O.
What is the InChIKey of (5S)-7-[2,2-diethyl-4-(4-fluorophenyl)chromen-3-yl]-3,5-dihydroxyhept-6-enoic acid?
The InChIKey is FIRYXYLHTDTNTN-FIWHBWSRSA-N. The full InChI is InChI=1S/C26H29FO5/c1-3-26(4-2)22(14-13-19(28)15-20(29)16-24(30)31)25(17-9-11-18(27)12-10-17)21-7-5-6-8-23(21)32-26/h5-14,19-20,28-29H,3-4,15-16H2,1-2H3,(H,30,31)/t19-,20?/m1/s1.
What are the key properties of (5S)-7-[2,2-diethyl-4-(4-fluorophenyl)chromen-3-yl]-3,5-dihydroxyhept-6-enoic acid?
(5S)-7-[2,2-diethyl-4-(4-fluorophenyl)chromen-3-yl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 440.51 g/mol, XLogP of 4.72, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-[2,2-diethyl-4-(4-fluorophenyl)chromen-3-yl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 56995122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).