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

C45H45ClFNO8 — CID 11714770

IUPAC(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid;propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
SMILESCC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1.O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1
InChIInChI=1S/C25H24FNO4.C20H21ClO4/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31;1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31);5-13H,1-4H3/b12-11+;/t18-,19-;/m1./s1
InChIKeyUECXNQRQSMCYMS-NRFPMOEYSA-N
MW782.30 g/mol
LogP9.20
Rot. Bonds14

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

(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid;propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate (PubChem CID 11714770) has the molecular formula C45H45ClFNO8 and a molecular weight of 782.30 g/mol. Its IUPAC name is (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid;propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Name(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid;propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
PubChem CID11714770
Molecular FormulaC45H45ClFNO8
Molecular Weight782.30 g/mol
Exact Mass781.28
IUPAC Name(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid;propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
SMILESCC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1.O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1
InChIInChI=1S/C25H24FNO4.C20H21ClO4/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31;1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31);5-13H,1-4H3/b12-11+;/t18-,19-;/m1./s1
InChIKeyUECXNQRQSMCYMS-NRFPMOEYSA-N
XLogP9.20
TPSA143.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.30
LogP ≤ 59.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid;propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate with MolForge

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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
butan-2-yl (E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate
CID 10184138
ethyl (Z,3S,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate
CID 97041538
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
(3R,5S)-7-[2-cyclopropyl-4-(4-hydroxyphenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 136652607
3-methylbutyl (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate
CID 141455581
(3R,5S)-7-[2-cycloprop-2-en-1-yl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 91592169
(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-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid;propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate?
The IUPAC name of (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid;propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate (CID 11714770) is (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid;propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate.
What is the SMILES notation for (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid;propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate?
The canonical SMILES for (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid;propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate is CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1.O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.
What is the InChIKey of (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid;propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate?
The InChIKey is UECXNQRQSMCYMS-NRFPMOEYSA-N. The full InChI is InChI=1S/C25H24FNO4.C20H21ClO4/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31;1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31);5-13H,1-4H3/b12-11+;/t18-,19-;/m1./s1.
What are the key properties of (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid;propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate?
(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid;propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate has a molecular weight of 782.30 g/mol, XLogP of 9.20, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid;propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate is sourced from PubChem (CID 11714770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).