(3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-7-methyl-4-propan-2-yl-1-benzofuran-3-yl]-3,5-dihydroxyhept-6-enoic acid

C26H29FO5 — CID 67918174

IUPAC(3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-7-methyl-4-propan-2-yl-1-benzofuran-3-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCc1cc(-c2oc3c(C)ccc(C(C)C)c3c2C=C[C@@H](O)C[C@@H](O)CC(=O)O)ccc1F
InChIInChI=1S/C26H29FO5/c1-14(2)20-8-5-15(3)25-24(20)21(9-7-18(28)12-19(29)13-23(30)31)26(32-25)17-6-10-22(27)16(4)11-17/h5-11,14,18-19,28-29H,12-13H2,1-4H3,(H,30,31)/t18-,19-/m1/s1
InChIKeySRGMBTMEOMHGGH-RTBURBONSA-N
MW440.51 g/mol
LogP5.58
Rot. Bonds8

About (3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-7-methyl-4-propan-2-yl-1-benzofuran-3-yl]-3,5-dihydroxyhept-6-enoic acid

(3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-7-methyl-4-propan-2-yl-1-benzofuran-3-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 67918174) has the molecular formula C26H29FO5 and a molecular weight of 440.51 g/mol. Its IUPAC name is (3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-7-methyl-4-propan-2-yl-1-benzofuran-3-yl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

Compound Name(3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-7-methyl-4-propan-2-yl-1-benzofuran-3-yl]-3,5-dihydroxyhept-6-enoic acid
PubChem CID67918174
Molecular FormulaC26H29FO5
Molecular Weight440.51 g/mol
Exact Mass440.20
IUPAC Name(3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-7-methyl-4-propan-2-yl-1-benzofuran-3-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCc1cc(-c2oc3c(C)ccc(C(C)C)c3c2C=C[C@@H](O)C[C@@H](O)CC(=O)O)ccc1F
InChIInChI=1S/C26H29FO5/c1-14(2)20-8-5-15(3)25-24(20)21(9-7-18(28)12-19(29)13-23(30)31)26(32-25)17-6-10-22(27)16(4)11-17/h5-11,14,18-19,28-29H,12-13H2,1-4H3,(H,30,31)/t18-,19-/m1/s1
InChIKeySRGMBTMEOMHGGH-RTBURBONSA-N
XLogP5.58
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.51
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-7-methyl-4-propan-2-yl-1-benzofuran-3-yl]-3,5-dihydroxyhept-6-enoic acid?
The IUPAC name of (3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-7-methyl-4-propan-2-yl-1-benzofuran-3-yl]-3,5-dihydroxyhept-6-enoic acid (CID 67918174) is (3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-7-methyl-4-propan-2-yl-1-benzofuran-3-yl]-3,5-dihydroxyhept-6-enoic acid.
What is the SMILES notation for (3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-7-methyl-4-propan-2-yl-1-benzofuran-3-yl]-3,5-dihydroxyhept-6-enoic acid?
The canonical SMILES for (3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-7-methyl-4-propan-2-yl-1-benzofuran-3-yl]-3,5-dihydroxyhept-6-enoic acid is Cc1cc(-c2oc3c(C)ccc(C(C)C)c3c2C=C[C@@H](O)C[C@@H](O)CC(=O)O)ccc1F.
What is the InChIKey of (3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-7-methyl-4-propan-2-yl-1-benzofuran-3-yl]-3,5-dihydroxyhept-6-enoic acid?
The InChIKey is SRGMBTMEOMHGGH-RTBURBONSA-N. The full InChI is InChI=1S/C26H29FO5/c1-14(2)20-8-5-15(3)25-24(20)21(9-7-18(28)12-19(29)13-23(30)31)26(32-25)17-6-10-22(27)16(4)11-17/h5-11,14,18-19,28-29H,12-13H2,1-4H3,(H,30,31)/t18-,19-/m1/s1.
What are the key properties of (3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-7-methyl-4-propan-2-yl-1-benzofuran-3-yl]-3,5-dihydroxyhept-6-enoic acid?
(3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-7-methyl-4-propan-2-yl-1-benzofuran-3-yl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 440.51 g/mol, XLogP of 5.58, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-7-methyl-4-propan-2-yl-1-benzofuran-3-yl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 67918174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).