(E)-7-[3-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3,5-dihydroxyhept-6-enoic acid

C18H22ClN3O4 — CID 19914687

IUPAC(E)-7-[3-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)c1nnn(-c2ccc(Cl)cc2)c1/C=C/C(O)CC(O)CC(=O)O
InChIInChI=1S/C18H22ClN3O4/c1-11(2)18-16(8-7-14(23)9-15(24)10-17(25)26)22(21-20-18)13-5-3-12(19)4-6-13/h3-8,11,14-15,23-24H,9-10H2,1-2H3,(H,25,26)/b8-7+
InChIKeyAMJGJPFPMATEGJ-BQYQJAHWSA-N
MW379.84 g/mol
LogP2.64
Rot. Bonds8

About (E)-7-[3-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3,5-dihydroxyhept-6-enoic acid

(E)-7-[3-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 19914687) has the molecular formula C18H22ClN3O4 and a molecular weight of 379.84 g/mol. Its IUPAC name is (E)-7-[3-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

Compound Name(E)-7-[3-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3,5-dihydroxyhept-6-enoic acid
PubChem CID19914687
Molecular FormulaC18H22ClN3O4
Molecular Weight379.84 g/mol
Exact Mass379.13
IUPAC Name(E)-7-[3-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)c1nnn(-c2ccc(Cl)cc2)c1/C=C/C(O)CC(O)CC(=O)O
InChIInChI=1S/C18H22ClN3O4/c1-11(2)18-16(8-7-14(23)9-15(24)10-17(25)26)22(21-20-18)13-5-3-12(19)4-6-13/h3-8,11,14-15,23-24H,9-10H2,1-2H3,(H,25,26)/b8-7+
InChIKeyAMJGJPFPMATEGJ-BQYQJAHWSA-N
XLogP2.64
TPSA108.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.84
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

7-[3-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3,5-dihydroxyheptanoic acid
CID 19914648
(3R,5R)-7-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoic acid
CID 57168838
(E,3R,5S)-7-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoic acid
CID 15748319
(E)-7-(6-chloro-4-phenyl-2-propan-2-ylquinolin-3-yl)-3,5-dihydroxyhept-6-enoic acid
CID 15125440
(E,3R,5S)-7-(5,6-diphenyl-3-propan-2-ylpyridazin-4-yl)-3,5-dihydroxyhept-6-enoic acid
CID 57494130
(3R,5R)-7-[2-(4-fluorophenyl)-5-(2-methylpropylcarbamoyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 68798210
3,5-dihydroxy-7-(3-methyl-5-phenyltriazol-4-yl)hept-6-enoic acid
CID 54449637
(3R,5S)-7-[2-(4-fluorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 90859537
(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,3R,5R)-7-[2-(4-fluorophenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 68799477
(3R,5R)-7-[2-(4-fluorophenyl)-5-[(2-methylphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 68798922
(E,3S,5R)-7-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 14229349

Frequently Asked Questions

What is the IUPAC name of (E)-7-[3-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3,5-dihydroxyhept-6-enoic acid?
The IUPAC name of (E)-7-[3-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3,5-dihydroxyhept-6-enoic acid (CID 19914687) is (E)-7-[3-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3,5-dihydroxyhept-6-enoic acid.
What is the SMILES notation for (E)-7-[3-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3,5-dihydroxyhept-6-enoic acid?
The canonical SMILES for (E)-7-[3-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3,5-dihydroxyhept-6-enoic acid is CC(C)c1nnn(-c2ccc(Cl)cc2)c1/C=C/C(O)CC(O)CC(=O)O.
What is the InChIKey of (E)-7-[3-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3,5-dihydroxyhept-6-enoic acid?
The InChIKey is AMJGJPFPMATEGJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H22ClN3O4/c1-11(2)18-16(8-7-14(23)9-15(24)10-17(25)26)22(21-20-18)13-5-3-12(19)4-6-13/h3-8,11,14-15,23-24H,9-10H2,1-2H3,(H,25,26)/b8-7+.
What are the key properties of (E)-7-[3-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3,5-dihydroxyhept-6-enoic acid?
(E)-7-[3-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 379.84 g/mol, XLogP of 2.64, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[3-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 19914687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).