[4-[3-oxo-3-[(2S)-pentan-2-yl]oxypropyl]phenyl] 4-phenyl-1-[(2S)-2-propoxypropanoyl]oxycyclohexa-2,5-diene-1-carboxylate

C33H40O7 — CID 70398440

IUPAC[4-[3-oxo-3-[(2S)-pentan-2-yl]oxypropyl]phenyl] 4-phenyl-1-[(2S)-2-propoxypropanoyl]oxycyclohexa-2,5-diene-1-carboxylate
SMILESCCCO[C@@H](C)C(=O)OC1(C(=O)Oc2ccc(CCC(=O)O[C@@H](C)CCC)cc2)C=CC(c2ccccc2)C=C1
InChIInChI=1S/C33H40O7/c1-5-10-24(3)38-30(34)18-15-26-13-16-29(17-14-26)39-32(36)33(40-31(35)25(4)37-23-6-2)21-19-28(20-22-33)27-11-8-7-9-12-27/h7-9,11-14,16-17,19-22,24-25,28H,5-6,10,15,18,23H2,1-4H3/t24-,25-,28?,33?/m0/s1
InChIKeyFHXVRHMZZOFNSK-UVWZBJBXSA-N
MW548.68 g/mol
LogP6.26
Rot. Bonds14

About [4-[3-oxo-3-[(2S)-pentan-2-yl]oxypropyl]phenyl] 4-phenyl-1-[(2S)-2-propoxypropanoyl]oxycyclohexa-2,5-diene-1-carboxylate

[4-[3-oxo-3-[(2S)-pentan-2-yl]oxypropyl]phenyl] 4-phenyl-1-[(2S)-2-propoxypropanoyl]oxycyclohexa-2,5-diene-1-carboxylate (PubChem CID 70398440) has the molecular formula C33H40O7 and a molecular weight of 548.68 g/mol. Its IUPAC name is [4-[3-oxo-3-[(2S)-pentan-2-yl]oxypropyl]phenyl] 4-phenyl-1-[(2S)-2-propoxypropanoyl]oxycyclohexa-2,5-diene-1-carboxylate.

Molecular Properties

Compound Name[4-[3-oxo-3-[(2S)-pentan-2-yl]oxypropyl]phenyl] 4-phenyl-1-[(2S)-2-propoxypropanoyl]oxycyclohexa-2,5-diene-1-carboxylate
PubChem CID70398440
Molecular FormulaC33H40O7
Molecular Weight548.68 g/mol
Exact Mass548.28
IUPAC Name[4-[3-oxo-3-[(2S)-pentan-2-yl]oxypropyl]phenyl] 4-phenyl-1-[(2S)-2-propoxypropanoyl]oxycyclohexa-2,5-diene-1-carboxylate
SMILESCCCO[C@@H](C)C(=O)OC1(C(=O)Oc2ccc(CCC(=O)O[C@@H](C)CCC)cc2)C=CC(c2ccccc2)C=C1
InChIInChI=1S/C33H40O7/c1-5-10-24(3)38-30(34)18-15-26-13-16-29(17-14-26)39-32(36)33(40-31(35)25(4)37-23-6-2)21-19-28(20-22-33)27-11-8-7-9-12-27/h7-9,11-14,16-17,19-22,24-25,28H,5-6,10,15,18,23H2,1-4H3/t24-,25-,28?,33?/m0/s1
InChIKeyFHXVRHMZZOFNSK-UVWZBJBXSA-N
XLogP6.26
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.68
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[3-oxo-3-[(2S)-pentan-2-yl]oxypropyl]phenyl] 4-phenyl-1-[(2S)-2-propoxypropanoyl]oxycyclohexa-2,5-diene-1-carboxylate with MolForge

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Related Compounds

butan-2-yl 3-phenylpropanoate
CID 562005
pentan-2-yl 3-(4-chlorosulfonylphenyl)propanoate
CID 102988359
ethyl 2-(3-phenylpropanoyloxy)propanoate
CID 13096485
1-phenoxypropan-2-yl 2-propoxypropanoate
CID 173394224
4-O-decan-2-yl 1-O-(2-phenylethyl) butanedioate
CID 91703220
4-(4-nonanoyloxyphenyl)-1-(2-octan-2-yloxycarbonylphenyl)cyclohexa-2,5-diene-1-carboxylic acid
CID 67930145
[(2R)-4-phenylbutan-2-yl] dodecanoate
CID 101268268
[(2S)-1-(2-phenylethoxy)propan-2-yl] butanoate
CID 102004019
bis[4-[2-(1-phenylbutoxy)ethyl]phenyl] carbonate
CID 141396045
(4-butylphenyl) 4-phenylbutyl carbonate
CID 118690278
phenyl 3-(3-butoxycarbonyloxyphenyl)propanoate
CID 174801424
2-methylbutyl 1-[12-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxydodecoxy]-4-phenylcyclohexa-2,5-diene-1-carboxylate
CID 70423505

Frequently Asked Questions

What is the IUPAC name of [4-[3-oxo-3-[(2S)-pentan-2-yl]oxypropyl]phenyl] 4-phenyl-1-[(2S)-2-propoxypropanoyl]oxycyclohexa-2,5-diene-1-carboxylate?
The IUPAC name of [4-[3-oxo-3-[(2S)-pentan-2-yl]oxypropyl]phenyl] 4-phenyl-1-[(2S)-2-propoxypropanoyl]oxycyclohexa-2,5-diene-1-carboxylate (CID 70398440) is [4-[3-oxo-3-[(2S)-pentan-2-yl]oxypropyl]phenyl] 4-phenyl-1-[(2S)-2-propoxypropanoyl]oxycyclohexa-2,5-diene-1-carboxylate.
What is the SMILES notation for [4-[3-oxo-3-[(2S)-pentan-2-yl]oxypropyl]phenyl] 4-phenyl-1-[(2S)-2-propoxypropanoyl]oxycyclohexa-2,5-diene-1-carboxylate?
The canonical SMILES for [4-[3-oxo-3-[(2S)-pentan-2-yl]oxypropyl]phenyl] 4-phenyl-1-[(2S)-2-propoxypropanoyl]oxycyclohexa-2,5-diene-1-carboxylate is CCCO[C@@H](C)C(=O)OC1(C(=O)Oc2ccc(CCC(=O)O[C@@H](C)CCC)cc2)C=CC(c2ccccc2)C=C1.
What is the InChIKey of [4-[3-oxo-3-[(2S)-pentan-2-yl]oxypropyl]phenyl] 4-phenyl-1-[(2S)-2-propoxypropanoyl]oxycyclohexa-2,5-diene-1-carboxylate?
The InChIKey is FHXVRHMZZOFNSK-UVWZBJBXSA-N. The full InChI is InChI=1S/C33H40O7/c1-5-10-24(3)38-30(34)18-15-26-13-16-29(17-14-26)39-32(36)33(40-31(35)25(4)37-23-6-2)21-19-28(20-22-33)27-11-8-7-9-12-27/h7-9,11-14,16-17,19-22,24-25,28H,5-6,10,15,18,23H2,1-4H3/t24-,25-,28?,33?/m0/s1.
What are the key properties of [4-[3-oxo-3-[(2S)-pentan-2-yl]oxypropyl]phenyl] 4-phenyl-1-[(2S)-2-propoxypropanoyl]oxycyclohexa-2,5-diene-1-carboxylate?
[4-[3-oxo-3-[(2S)-pentan-2-yl]oxypropyl]phenyl] 4-phenyl-1-[(2S)-2-propoxypropanoyl]oxycyclohexa-2,5-diene-1-carboxylate has a molecular weight of 548.68 g/mol, XLogP of 6.26, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-oxo-3-[(2S)-pentan-2-yl]oxypropyl]phenyl] 4-phenyl-1-[(2S)-2-propoxypropanoyl]oxycyclohexa-2,5-diene-1-carboxylate is sourced from PubChem (CID 70398440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).