3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxypropyl (E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate

C37H41ClFNO7 — CID 174868347

IUPAC3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxypropyl (E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate
SMILESCC(C)n1c(/C=C/C(O)CC(O)CC(=O)OCCCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)c(-c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C37H41ClFNO7/c1-24(2)40-32-9-6-5-8-31(32)35(25-10-14-27(39)15-11-25)33(40)19-16-28(41)22-29(42)23-34(43)45-20-7-21-46-36(44)37(3,4)47-30-17-12-26(38)13-18-30/h5-6,8-19,24,28-29,41-42H,7,20-23H2,1-4H3/b19-16+
InChIKeyWVSYPMHMPGHHJJ-KNTRCKAVSA-N
MW666.19 g/mol
LogP7.53
Rot. Bonds15

About 3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxypropyl (E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate

3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxypropyl (E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate (PubChem CID 174868347) has the molecular formula C37H41ClFNO7 and a molecular weight of 666.19 g/mol. Its IUPAC name is 3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxypropyl (E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

Compound Name3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxypropyl (E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate
PubChem CID174868347
Molecular FormulaC37H41ClFNO7
Molecular Weight666.19 g/mol
Exact Mass665.26
IUPAC Name3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxypropyl (E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate
SMILESCC(C)n1c(/C=C/C(O)CC(O)CC(=O)OCCCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)c(-c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C37H41ClFNO7/c1-24(2)40-32-9-6-5-8-31(32)35(25-10-14-27(39)15-11-25)33(40)19-16-28(41)22-29(42)23-34(43)45-20-7-21-46-36(44)37(3,4)47-30-17-12-26(38)13-18-30/h5-6,8-19,24,28-29,41-42H,7,20-23H2,1-4H3/b19-16+
InChIKeyWVSYPMHMPGHHJJ-KNTRCKAVSA-N
XLogP7.53
TPSA107.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.19
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]oxyethyl (E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate
CID 142499987
propan-2-yl (E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate
CID 50900775
(E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid
CID 67279140
(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;phosphoric acid
CID 75202663
(E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;zinc
CID 174650768
6-[(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoyl]oxyhexyl pyridine-3-carboxylate
CID 141493275
sodium;(3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;hydride
CID 172995871
(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;2,2,2-trifluoroacetic acid
CID 75202666
sodium (E,3S,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate
CID 23724787
potassium (E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate
CID 25068800
2-[(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoyl]oxyethyl pyridine-3-carboxylate
CID 141493278
(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxy-N,N-dimethylhept-6-enamide
CID 11351121

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxypropyl (E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate?
The IUPAC name of 3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxypropyl (E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate (CID 174868347) is 3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxypropyl (E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate.
What is the SMILES notation for 3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxypropyl (E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate?
The canonical SMILES for 3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxypropyl (E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate is CC(C)n1c(/C=C/C(O)CC(O)CC(=O)OCCCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)c(-c2ccc(F)cc2)c2ccccc21.
What is the InChIKey of 3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxypropyl (E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate?
The InChIKey is WVSYPMHMPGHHJJ-KNTRCKAVSA-N. The full InChI is InChI=1S/C37H41ClFNO7/c1-24(2)40-32-9-6-5-8-31(32)35(25-10-14-27(39)15-11-25)33(40)19-16-28(41)22-29(42)23-34(43)45-20-7-21-46-36(44)37(3,4)47-30-17-12-26(38)13-18-30/h5-6,8-19,24,28-29,41-42H,7,20-23H2,1-4H3/b19-16+.
What are the key properties of 3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxypropyl (E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate?
3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxypropyl (E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 666.19 g/mol, XLogP of 7.53, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxypropyl (E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 174868347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).