7-(6-chloro-2-cyclopropyl-4-phenylquinolin-3-yl)-3,5-dihydroxyhept-6-enoic acid

C25H24ClNO4 — CID 54119295

IUPAC7-(6-chloro-2-cyclopropyl-4-phenylquinolin-3-yl)-3,5-dihydroxyhept-6-enoic acid
SMILESO=C(O)CC(O)CC(O)C=Cc1c(C2CC2)nc2ccc(Cl)cc2c1-c1ccccc1
InChIInChI=1S/C25H24ClNO4/c26-17-8-11-22-21(12-17)24(15-4-2-1-3-5-15)20(25(27-22)16-6-7-16)10-9-18(28)13-19(29)14-23(30)31/h1-5,8-12,16,18-19,28-29H,6-7,13-14H2,(H,30,31)
InChIKeyNMMYHLJMFYSKHG-UHFFFAOYSA-N
MW437.92 g/mol
LogP5.03
Rot. Bonds8

About 7-(6-chloro-2-cyclopropyl-4-phenylquinolin-3-yl)-3,5-dihydroxyhept-6-enoic acid

7-(6-chloro-2-cyclopropyl-4-phenylquinolin-3-yl)-3,5-dihydroxyhept-6-enoic acid (PubChem CID 54119295) has the molecular formula C25H24ClNO4 and a molecular weight of 437.92 g/mol. Its IUPAC name is 7-(6-chloro-2-cyclopropyl-4-phenylquinolin-3-yl)-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

Compound Name7-(6-chloro-2-cyclopropyl-4-phenylquinolin-3-yl)-3,5-dihydroxyhept-6-enoic acid
PubChem CID54119295
Molecular FormulaC25H24ClNO4
Molecular Weight437.92 g/mol
Exact Mass437.14
IUPAC Name7-(6-chloro-2-cyclopropyl-4-phenylquinolin-3-yl)-3,5-dihydroxyhept-6-enoic acid
SMILESO=C(O)CC(O)CC(O)C=Cc1c(C2CC2)nc2ccc(Cl)cc2c1-c1ccccc1
InChIInChI=1S/C25H24ClNO4/c26-17-8-11-22-21(12-17)24(15-4-2-1-3-5-15)20(25(27-22)16-6-7-16)10-9-18(28)13-19(29)14-23(30)31/h1-5,8-12,16,18-19,28-29H,6-7,13-14H2,(H,30,31)
InChIKeyNMMYHLJMFYSKHG-UHFFFAOYSA-N
XLogP5.03
TPSA90.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.92
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,5S)-7-[2-cyclopropyl-4-(4-hydroxyphenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 136652607
(E,3R,5S)-7-[2-cyclopropyl-4-(3-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 163202544
(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
(E)-7-(6-chloro-4-phenyl-2-propan-2-ylquinolin-3-yl)-3,5-dihydroxyhept-6-enoic acid
CID 15125440
calcium;(E,3R,5R)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid;hydride
CID 173005876
(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)-7-methylquinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 70908291
(3R,5S)-7-[2-cyclopropyl-6-[di(propan-2-yloxy)phosphorylmethoxy]-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 90862838
(3R,5S)-7-[2-cycloprop-2-en-1-yl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 91592169
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
(E,3R,5S)-7-[4-(4-chloro-2-fluorophenyl)-2,6-dicyclopropyl-5-(cyclopropyloxymethyl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid
CID 176565814
ethyl (Z,3S,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate
CID 97041538

Frequently Asked Questions

What is the IUPAC name of 7-(6-chloro-2-cyclopropyl-4-phenylquinolin-3-yl)-3,5-dihydroxyhept-6-enoic acid?
The IUPAC name of 7-(6-chloro-2-cyclopropyl-4-phenylquinolin-3-yl)-3,5-dihydroxyhept-6-enoic acid (CID 54119295) is 7-(6-chloro-2-cyclopropyl-4-phenylquinolin-3-yl)-3,5-dihydroxyhept-6-enoic acid.
What is the SMILES notation for 7-(6-chloro-2-cyclopropyl-4-phenylquinolin-3-yl)-3,5-dihydroxyhept-6-enoic acid?
The canonical SMILES for 7-(6-chloro-2-cyclopropyl-4-phenylquinolin-3-yl)-3,5-dihydroxyhept-6-enoic acid is O=C(O)CC(O)CC(O)C=Cc1c(C2CC2)nc2ccc(Cl)cc2c1-c1ccccc1.
What is the InChIKey of 7-(6-chloro-2-cyclopropyl-4-phenylquinolin-3-yl)-3,5-dihydroxyhept-6-enoic acid?
The InChIKey is NMMYHLJMFYSKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClNO4/c26-17-8-11-22-21(12-17)24(15-4-2-1-3-5-15)20(25(27-22)16-6-7-16)10-9-18(28)13-19(29)14-23(30)31/h1-5,8-12,16,18-19,28-29H,6-7,13-14H2,(H,30,31).
What are the key properties of 7-(6-chloro-2-cyclopropyl-4-phenylquinolin-3-yl)-3,5-dihydroxyhept-6-enoic acid?
7-(6-chloro-2-cyclopropyl-4-phenylquinolin-3-yl)-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 437.92 g/mol, XLogP of 5.03, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-chloro-2-cyclopropyl-4-phenylquinolin-3-yl)-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 54119295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).