(E)-7-(6-chloro-4-phenyl-2-propan-2-ylquinolin-3-yl)-3,5-dihydroxyhept-6-enoic acid

C25H26ClNO4 — CID 15125440

IUPAC(E)-7-(6-chloro-4-phenyl-2-propan-2-ylquinolin-3-yl)-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)c1nc2ccc(Cl)cc2c(-c2ccccc2)c1/C=C/C(O)CC(O)CC(=O)O
InChIInChI=1S/C25H26ClNO4/c1-15(2)25-20(10-9-18(28)13-19(29)14-23(30)31)24(16-6-4-3-5-7-16)21-12-17(26)8-11-22(21)27-25/h3-12,15,18-19,28-29H,13-14H2,1-2H3,(H,30,31)/b10-9+
InChIKeyAAFPXAYWQZKHSU-MDZDMXLPSA-N
MW439.94 g/mol
LogP5.28
Rot. Bonds8

About (E)-7-(6-chloro-4-phenyl-2-propan-2-ylquinolin-3-yl)-3,5-dihydroxyhept-6-enoic acid

(E)-7-(6-chloro-4-phenyl-2-propan-2-ylquinolin-3-yl)-3,5-dihydroxyhept-6-enoic acid (PubChem CID 15125440) has the molecular formula C25H26ClNO4 and a molecular weight of 439.94 g/mol. Its IUPAC name is (E)-7-(6-chloro-4-phenyl-2-propan-2-ylquinolin-3-yl)-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

Compound Name(E)-7-(6-chloro-4-phenyl-2-propan-2-ylquinolin-3-yl)-3,5-dihydroxyhept-6-enoic acid
PubChem CID15125440
Molecular FormulaC25H26ClNO4
Molecular Weight439.94 g/mol
Exact Mass439.16
IUPAC Name(E)-7-(6-chloro-4-phenyl-2-propan-2-ylquinolin-3-yl)-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)c1nc2ccc(Cl)cc2c(-c2ccccc2)c1/C=C/C(O)CC(O)CC(=O)O
InChIInChI=1S/C25H26ClNO4/c1-15(2)25-20(10-9-18(28)13-19(29)14-23(30)31)24(16-6-4-3-5-7-16)21-12-17(26)8-11-22(21)27-25/h3-12,15,18-19,28-29H,13-14H2,1-2H3,(H,30,31)/b10-9+
InChIKeyAAFPXAYWQZKHSU-MDZDMXLPSA-N
XLogP5.28
TPSA90.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.94
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (E)-7-(6-chloro-4-phenyl-2-propan-2-ylquinolin-3-yl)-3,5-dihydroxyhept-6-enoic acid with MolForge

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Related Compounds

7-(6-chloro-2-cyclopropyl-4-phenylquinolin-3-yl)-3,5-dihydroxyhept-6-enoic acid
CID 54119295
(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-(5,6-diphenyl-3-propan-2-ylpyridazin-4-yl)-3,5-dihydroxyhept-6-enoic acid
CID 57494130
(E,3R,5S)-7-[2-butan-2-yl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid;ethane
CID 143655711
(3R,5S)-7-[4-(4-fluoro-3-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid
CID 57056613
(E)-7-[5-ethenyl-4-(4-fluorophenyl)-6-methyl-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid
CID 14652801
(E,3R,5S)-3,5-dihydroxy-7-[4-(4-hydroxyphenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]hept-6-enoic acid
CID 135514466
methyl 7-[4-(4-fluorophenyl)-5-phenyl-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoate
CID 172810966
(3R,5S)-7-[4-(4-fluorophenyl)-6-(2-methylphenyl)-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid
CID 57112188
sodium;(3R,5S)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid;hydride
CID 172995980
(E,3R,5S)-7-[2-cyclopropyl-4-(3-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 163202544
(E)-7-[3-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3,5-dihydroxyhept-6-enoic acid
CID 19914687

Frequently Asked Questions

What is the IUPAC name of (E)-7-(6-chloro-4-phenyl-2-propan-2-ylquinolin-3-yl)-3,5-dihydroxyhept-6-enoic acid?
The IUPAC name of (E)-7-(6-chloro-4-phenyl-2-propan-2-ylquinolin-3-yl)-3,5-dihydroxyhept-6-enoic acid (CID 15125440) is (E)-7-(6-chloro-4-phenyl-2-propan-2-ylquinolin-3-yl)-3,5-dihydroxyhept-6-enoic acid.
What is the SMILES notation for (E)-7-(6-chloro-4-phenyl-2-propan-2-ylquinolin-3-yl)-3,5-dihydroxyhept-6-enoic acid?
The canonical SMILES for (E)-7-(6-chloro-4-phenyl-2-propan-2-ylquinolin-3-yl)-3,5-dihydroxyhept-6-enoic acid is CC(C)c1nc2ccc(Cl)cc2c(-c2ccccc2)c1/C=C/C(O)CC(O)CC(=O)O.
What is the InChIKey of (E)-7-(6-chloro-4-phenyl-2-propan-2-ylquinolin-3-yl)-3,5-dihydroxyhept-6-enoic acid?
The InChIKey is AAFPXAYWQZKHSU-MDZDMXLPSA-N. The full InChI is InChI=1S/C25H26ClNO4/c1-15(2)25-20(10-9-18(28)13-19(29)14-23(30)31)24(16-6-4-3-5-7-16)21-12-17(26)8-11-22(21)27-25/h3-12,15,18-19,28-29H,13-14H2,1-2H3,(H,30,31)/b10-9+.
What are the key properties of (E)-7-(6-chloro-4-phenyl-2-propan-2-ylquinolin-3-yl)-3,5-dihydroxyhept-6-enoic acid?
(E)-7-(6-chloro-4-phenyl-2-propan-2-ylquinolin-3-yl)-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 439.94 g/mol, XLogP of 5.28, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-(6-chloro-4-phenyl-2-propan-2-ylquinolin-3-yl)-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 15125440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).