[4-(4-oct-7-enoxyphenyl)phenyl] 4-[(4S)-4-methylhexoxy]benzoate

C34H42O4 — CID 54008613

IUPAC[4-(4-oct-7-enoxyphenyl)phenyl] 4-[(4S)-4-methylhexoxy]benzoate
SMILESC=CCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(OCCC[C@@H](C)CC)cc3)cc2)cc1
InChIInChI=1S/C34H42O4/c1-4-6-7-8-9-10-25-36-31-19-13-28(14-20-31)29-15-23-33(24-16-29)38-34(35)30-17-21-32(22-18-30)37-26-11-12-27(3)5-2/h4,13-24,27H,1,5-12,25-26H2,2-3H3/t27-/m0/s1
InChIKeyKQRORYRSUCZVKM-MHZLTWQESA-N
MW514.71 g/mol
LogP9.29
Rot. Bonds17

About [4-(4-oct-7-enoxyphenyl)phenyl] 4-[(4S)-4-methylhexoxy]benzoate

[4-(4-oct-7-enoxyphenyl)phenyl] 4-[(4S)-4-methylhexoxy]benzoate (PubChem CID 54008613) has the molecular formula C34H42O4 and a molecular weight of 514.71 g/mol. Its IUPAC name is [4-(4-oct-7-enoxyphenyl)phenyl] 4-[(4S)-4-methylhexoxy]benzoate.

Molecular Properties

Compound Name[4-(4-oct-7-enoxyphenyl)phenyl] 4-[(4S)-4-methylhexoxy]benzoate
PubChem CID54008613
Molecular FormulaC34H42O4
Molecular Weight514.71 g/mol
Exact Mass514.31
IUPAC Name[4-(4-oct-7-enoxyphenyl)phenyl] 4-[(4S)-4-methylhexoxy]benzoate
SMILESC=CCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(OCCC[C@@H](C)CC)cc3)cc2)cc1
InChIInChI=1S/C34H42O4/c1-4-6-7-8-9-10-25-36-31-19-13-28(14-20-31)29-15-23-33(24-16-29)38-34(35)30-17-21-32(22-18-30)37-26-11-12-27(3)5-2/h4,13-24,27H,1,5-12,25-26H2,2-3H3/t27-/m0/s1
InChIKeyKQRORYRSUCZVKM-MHZLTWQESA-N
XLogP9.29
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.71
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-(4-oct-7-enoxyphenyl)phenyl] 4-[(4S)-4-methylhexoxy]benzoate with MolForge

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Related Compounds

[4-(4-dec-9-enoxyphenyl)phenyl] 4-(4-methylhexoxy)benzoate
CID 67948468
(4-dec-9-enoxyphenyl) 4-[4-[(4S)-4-methylhexoxy]phenyl]benzoate
CID 54140837
[4-(4-methylhexoxy)phenyl] 4-(4-hex-5-enoxyphenyl)benzoate
CID 67948224
[4-[(4S)-4-methylhexoxy]phenyl] 4-(4-hex-5-enoxyphenyl)benzoate
CID 54538599
[4-[(4S)-4-methylhexoxy]phenyl] 4-oct-7-enoxybenzoate
CID 54023445
[4-[4-(2-methylbutoxy)phenyl]phenyl] 4-dec-9-enoxybenzoate
CID 67948265
(4-non-8-enoxyphenyl) 4-[4-(2-methylbutoxy)phenyl]benzoate
CID 67948267
[4-[4-[(2S)-2-methylbutoxy]phenyl]phenyl] 4-hex-5-enoxybenzoate
CID 175207098
(4-but-3-enoxyphenyl) 4-(6-methyloctoxy)benzoate
CID 67948651
(4-but-3-enoxyphenyl) 4-[(6S)-6-methyloctoxy]benzoate
CID 54447815
(4-oct-7-enoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
CID 67948737
[4-[1-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-undec-10-enoxyphenyl)benzoate
CID 102468863

Frequently Asked Questions

What is the IUPAC name of [4-(4-oct-7-enoxyphenyl)phenyl] 4-[(4S)-4-methylhexoxy]benzoate?
The IUPAC name of [4-(4-oct-7-enoxyphenyl)phenyl] 4-[(4S)-4-methylhexoxy]benzoate (CID 54008613) is [4-(4-oct-7-enoxyphenyl)phenyl] 4-[(4S)-4-methylhexoxy]benzoate.
What is the SMILES notation for [4-(4-oct-7-enoxyphenyl)phenyl] 4-[(4S)-4-methylhexoxy]benzoate?
The canonical SMILES for [4-(4-oct-7-enoxyphenyl)phenyl] 4-[(4S)-4-methylhexoxy]benzoate is C=CCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(OCCC[C@@H](C)CC)cc3)cc2)cc1.
What is the InChIKey of [4-(4-oct-7-enoxyphenyl)phenyl] 4-[(4S)-4-methylhexoxy]benzoate?
The InChIKey is KQRORYRSUCZVKM-MHZLTWQESA-N. The full InChI is InChI=1S/C34H42O4/c1-4-6-7-8-9-10-25-36-31-19-13-28(14-20-31)29-15-23-33(24-16-29)38-34(35)30-17-21-32(22-18-30)37-26-11-12-27(3)5-2/h4,13-24,27H,1,5-12,25-26H2,2-3H3/t27-/m0/s1.
What are the key properties of [4-(4-oct-7-enoxyphenyl)phenyl] 4-[(4S)-4-methylhexoxy]benzoate?
[4-(4-oct-7-enoxyphenyl)phenyl] 4-[(4S)-4-methylhexoxy]benzoate has a molecular weight of 514.71 g/mol, XLogP of 9.29, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-oct-7-enoxyphenyl)phenyl] 4-[(4S)-4-methylhexoxy]benzoate is sourced from PubChem (CID 54008613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).