[4-[4-[[(1S)-1-phenylethyl]iminomethyl]phenyl]phenyl] 4-octoxybenzoate

C36H39NO3 — CID 101460975

IUPAC[4-[4-[[(1S)-1-phenylethyl]iminomethyl]phenyl]phenyl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(/C=N/[C@@H](C)c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C36H39NO3/c1-3-4-5-6-7-11-26-39-34-22-20-33(21-23-34)36(38)40-35-24-18-32(19-25-35)31-16-14-29(15-17-31)27-37-28(2)30-12-9-8-10-13-30/h8-10,12-25,27-28H,3-7,11,26H2,1-2H3/b37-27+/t28-/m0/s1
InChIKeyQAZWIUOWZANVQS-RMTXRYRPSA-N
MW533.71 g/mol
LogP9.49
Rot. Bonds14

About [4-[4-[[(1S)-1-phenylethyl]iminomethyl]phenyl]phenyl] 4-octoxybenzoate

[4-[4-[[(1S)-1-phenylethyl]iminomethyl]phenyl]phenyl] 4-octoxybenzoate (PubChem CID 101460975) has the molecular formula C36H39NO3 and a molecular weight of 533.71 g/mol. Its IUPAC name is [4-[4-[[(1S)-1-phenylethyl]iminomethyl]phenyl]phenyl] 4-octoxybenzoate.

Molecular Properties

Compound Name[4-[4-[[(1S)-1-phenylethyl]iminomethyl]phenyl]phenyl] 4-octoxybenzoate
PubChem CID101460975
Molecular FormulaC36H39NO3
Molecular Weight533.71 g/mol
Exact Mass533.29
IUPAC Name[4-[4-[[(1S)-1-phenylethyl]iminomethyl]phenyl]phenyl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(/C=N/[C@@H](C)c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C36H39NO3/c1-3-4-5-6-7-11-26-39-34-22-20-33(21-23-34)36(38)40-35-24-18-32(19-25-35)31-16-14-29(15-17-31)27-37-28(2)30-12-9-8-10-13-30/h8-10,12-25,27-28H,3-7,11,26H2,1-2H3/b37-27+/t28-/m0/s1
InChIKeyQAZWIUOWZANVQS-RMTXRYRPSA-N
XLogP9.49
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.71
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[4-[[(1S)-1-phenylethyl]iminomethyl]phenyl]phenyl] 4-methoxybenzoate
CID 101460971
(4-phenylphenyl) 4-nonoxybenzoate
CID 71386628
phenyl 4-(4-undecoxyphenyl)benzoate
CID 23178776
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[7-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]heptyliminomethyl]phenyl] 4-decoxybenzoate
CID 102078858
4-[4-(4-decoxyphenyl)benzoyl]oxybenzoic acid
CID 15468091
[4-(1-octadecoxyethyl)phenyl] 4-(4-pentadecoxyphenyl)benzoate
CID 15044551
[4-(1-hexoxyethyl)phenyl] 4-(4-dodecoxyphenyl)benzoate
CID 15044537
[4-(1-icosoxyethyl)phenyl] 4-(4-hexoxyphenyl)benzoate
CID 15044521
[4-[4-[[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]iminomethyl]phenoxy]carbonylphenyl] 4-hexadecoxybenzoate
CID 122226106

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[(1S)-1-phenylethyl]iminomethyl]phenyl]phenyl] 4-octoxybenzoate?
The IUPAC name of [4-[4-[[(1S)-1-phenylethyl]iminomethyl]phenyl]phenyl] 4-octoxybenzoate (CID 101460975) is [4-[4-[[(1S)-1-phenylethyl]iminomethyl]phenyl]phenyl] 4-octoxybenzoate.
What is the SMILES notation for [4-[4-[[(1S)-1-phenylethyl]iminomethyl]phenyl]phenyl] 4-octoxybenzoate?
The canonical SMILES for [4-[4-[[(1S)-1-phenylethyl]iminomethyl]phenyl]phenyl] 4-octoxybenzoate is CCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(/C=N/[C@@H](C)c4ccccc4)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[[(1S)-1-phenylethyl]iminomethyl]phenyl]phenyl] 4-octoxybenzoate?
The InChIKey is QAZWIUOWZANVQS-RMTXRYRPSA-N. The full InChI is InChI=1S/C36H39NO3/c1-3-4-5-6-7-11-26-39-34-22-20-33(21-23-34)36(38)40-35-24-18-32(19-25-35)31-16-14-29(15-17-31)27-37-28(2)30-12-9-8-10-13-30/h8-10,12-25,27-28H,3-7,11,26H2,1-2H3/b37-27+/t28-/m0/s1.
What are the key properties of [4-[4-[[(1S)-1-phenylethyl]iminomethyl]phenyl]phenyl] 4-octoxybenzoate?
[4-[4-[[(1S)-1-phenylethyl]iminomethyl]phenyl]phenyl] 4-octoxybenzoate has a molecular weight of 533.71 g/mol, XLogP of 9.49, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[(1S)-1-phenylethyl]iminomethyl]phenyl]phenyl] 4-octoxybenzoate is sourced from PubChem (CID 101460975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).