(E,3R,5S)-7-[2-cyclopropyl-4-(3-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid

C25H24FNO4 — CID 163202544

IUPAC(E,3R,5S)-7-[2-cyclopropyl-4-(3-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESO=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1cccc(F)c1
InChIInChI=1S/C25H24FNO4/c26-17-5-3-4-16(12-17)24-20-6-1-2-7-22(20)27-25(15-8-9-15)21(24)11-10-18(28)13-19(29)14-23(30)31/h1-7,10-12,15,18-19,28-29H,8-9,13-14H2,(H,30,31)/b11-10+/t18-,19-/m1/s1
InChIKeyDDCNCMJBCKZJCF-MMKWGKFASA-N
MW421.47 g/mol
LogP4.52
Rot. Bonds8

About (E,3R,5S)-7-[2-cyclopropyl-4-(3-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid

(E,3R,5S)-7-[2-cyclopropyl-4-(3-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 163202544) has the molecular formula C25H24FNO4 and a molecular weight of 421.47 g/mol. Its IUPAC name is (E,3R,5S)-7-[2-cyclopropyl-4-(3-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

Compound Name(E,3R,5S)-7-[2-cyclopropyl-4-(3-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
PubChem CID163202544
Molecular FormulaC25H24FNO4
Molecular Weight421.47 g/mol
Exact Mass421.17
IUPAC Name(E,3R,5S)-7-[2-cyclopropyl-4-(3-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESO=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1cccc(F)c1
InChIInChI=1S/C25H24FNO4/c26-17-5-3-4-16(12-17)24-20-6-1-2-7-22(20)27-25(15-8-9-15)21(24)11-10-18(28)13-19(29)14-23(30)31/h1-7,10-12,15,18-19,28-29H,8-9,13-14H2,(H,30,31)/b11-10+/t18-,19-/m1/s1
InChIKeyDDCNCMJBCKZJCF-MMKWGKFASA-N
XLogP4.52
TPSA90.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(Z,3S,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 100942119
(E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 6366718
calcium;(E,3R,5R)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid;hydride
CID 173005876
(3R,5S)-7-[2-cyclopropyl-4-(4-hydroxyphenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 136652607
7-(6-chloro-2-cyclopropyl-4-phenylquinolin-3-yl)-3,5-dihydroxyhept-6-enoic acid
CID 54119295
(3R,5S)-7-[2-cycloprop-2-en-1-yl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 91592169
(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)-7-methylquinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 70908291
bis(2-amino-2-(hydroxymethyl)propane-1,3-diol);(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 158092858
ethyl (Z,3S,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate
CID 97041538
(E)-1-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]hept-1-ene-3,5-diol
CID 22412416
calcium;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate;(E,3S,5S)-1-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]hept-1-ene-3,5-diol
CID 159019647
calcium;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate;bis((E,3S,5S)-1-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]hept-1-ene-3,5-diol)
CID 158223348

Frequently Asked Questions

What is the IUPAC name of (E,3R,5S)-7-[2-cyclopropyl-4-(3-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid?
The IUPAC name of (E,3R,5S)-7-[2-cyclopropyl-4-(3-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid (CID 163202544) is (E,3R,5S)-7-[2-cyclopropyl-4-(3-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid.
What is the SMILES notation for (E,3R,5S)-7-[2-cyclopropyl-4-(3-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid?
The canonical SMILES for (E,3R,5S)-7-[2-cyclopropyl-4-(3-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid is O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1cccc(F)c1.
What is the InChIKey of (E,3R,5S)-7-[2-cyclopropyl-4-(3-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid?
The InChIKey is DDCNCMJBCKZJCF-MMKWGKFASA-N. The full InChI is InChI=1S/C25H24FNO4/c26-17-5-3-4-16(12-17)24-20-6-1-2-7-22(20)27-25(15-8-9-15)21(24)11-10-18(28)13-19(29)14-23(30)31/h1-7,10-12,15,18-19,28-29H,8-9,13-14H2,(H,30,31)/b11-10+/t18-,19-/m1/s1.
What are the key properties of (E,3R,5S)-7-[2-cyclopropyl-4-(3-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid?
(E,3R,5S)-7-[2-cyclopropyl-4-(3-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 421.47 g/mol, XLogP of 4.52, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,5S)-7-[2-cyclopropyl-4-(3-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 163202544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).