(2-methylphenyl) 4-[(4-heptoxyphenyl)methylideneamino]benzoate

C28H31NO3 — CID 101042811

IUPAC(2-methylphenyl) 4-[(4-heptoxyphenyl)methylideneamino]benzoate
SMILESCCCCCCCOc1ccc(/C=N/c2ccc(C(=O)Oc3ccccc3C)cc2)cc1
InChIInChI=1S/C28H31NO3/c1-3-4-5-6-9-20-31-26-18-12-23(13-19-26)21-29-25-16-14-24(15-17-25)28(30)32-27-11-8-7-10-22(27)2/h7-8,10-19,21H,3-6,9,20H2,1-2H3/b29-21+
InChIKeyFQUPPOALAJSBLR-XHLNEMQHSA-N
MW429.56 g/mol
LogP7.31
Rot. Bonds11

About (2-methylphenyl) 4-[(4-heptoxyphenyl)methylideneamino]benzoate

(2-methylphenyl) 4-[(4-heptoxyphenyl)methylideneamino]benzoate (PubChem CID 101042811) has the molecular formula C28H31NO3 and a molecular weight of 429.56 g/mol. Its IUPAC name is (2-methylphenyl) 4-[(4-heptoxyphenyl)methylideneamino]benzoate.

Molecular Properties

Compound Name(2-methylphenyl) 4-[(4-heptoxyphenyl)methylideneamino]benzoate
PubChem CID101042811
Molecular FormulaC28H31NO3
Molecular Weight429.56 g/mol
Exact Mass429.23
IUPAC Name(2-methylphenyl) 4-[(4-heptoxyphenyl)methylideneamino]benzoate
SMILESCCCCCCCOc1ccc(/C=N/c2ccc(C(=O)Oc3ccccc3C)cc2)cc1
InChIInChI=1S/C28H31NO3/c1-3-4-5-6-9-20-31-26-18-12-23(13-19-26)21-29-25-16-14-24(15-17-25)28(30)32-27-11-8-7-10-22(27)2/h7-8,10-19,21H,3-6,9,20H2,1-2H3/b29-21+
InChIKeyFQUPPOALAJSBLR-XHLNEMQHSA-N
XLogP7.31
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 57.31
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

[3-[4-[(4-dodecoxyphenyl)iminomethyl]benzoyl]oxy-2-methylphenyl] 4-[(4-dodecoxyphenyl)iminomethyl]benzoate
CID 101153405
(2-chlorophenyl) 4-[(4-octoxyphenyl)methylideneamino]benzoate
CID 101042828
(2-fluorophenyl) 4-[(4-heptoxyphenyl)methylideneamino]benzoate
CID 101042846
[4-[4-[[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]iminomethyl]phenoxy]carbonylphenyl] 4-hexadecoxybenzoate
CID 122226106
[4-[[4-[[4-(4-heptoxybenzoyl)oxyphenyl]iminomethyl]phenyl]methylideneamino]phenyl] 4-heptoxybenzoate
CID 102158254
[4-[[4-[2-[4-[[4-(4-hexoxybenzoyl)oxyphenyl]methylideneamino]phenoxy]ethoxy]phenyl]iminomethyl]phenyl] 4-hexoxybenzoate
CID 102027755
[2-cyano-3-[4-[(4-tetradecoxyphenyl)methylideneamino]benzoyl]oxyphenyl] 4-[(4-tetradecoxyphenyl)methylideneamino]benzoate
CID 101269649
[2-cyano-3-[4-[(4-nonoxyphenyl)methylideneamino]benzoyl]oxyphenyl] 4-[(4-nonoxyphenyl)methylideneamino]benzoate
CID 101269644
[3-[4-[(4-icosoxyphenyl)methylideneamino]benzoyl]oxy-2-nitrophenyl] 4-[(4-icosoxyphenyl)methylideneamino]benzoate
CID 101269642
[2-(4-decoxybenzoyl)oxy-4-[(4-decoxyphenyl)iminomethyl]phenyl] 4-decoxybenzoate
CID 101016526
[4-[[4-[4-[(4-decoxyphenyl)iminomethyl]benzoyl]oxyphenyl]methyl]phenyl] 4-[(4-decoxyphenyl)iminomethyl]benzoate
CID 102596585
[3-[4-[(4-tetradecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-hexoxyphenyl)iminomethyl]benzoate
CID 102214417

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl) 4-[(4-heptoxyphenyl)methylideneamino]benzoate?
The IUPAC name of (2-methylphenyl) 4-[(4-heptoxyphenyl)methylideneamino]benzoate (CID 101042811) is (2-methylphenyl) 4-[(4-heptoxyphenyl)methylideneamino]benzoate.
What is the SMILES notation for (2-methylphenyl) 4-[(4-heptoxyphenyl)methylideneamino]benzoate?
The canonical SMILES for (2-methylphenyl) 4-[(4-heptoxyphenyl)methylideneamino]benzoate is CCCCCCCOc1ccc(/C=N/c2ccc(C(=O)Oc3ccccc3C)cc2)cc1.
What is the InChIKey of (2-methylphenyl) 4-[(4-heptoxyphenyl)methylideneamino]benzoate?
The InChIKey is FQUPPOALAJSBLR-XHLNEMQHSA-N. The full InChI is InChI=1S/C28H31NO3/c1-3-4-5-6-9-20-31-26-18-12-23(13-19-26)21-29-25-16-14-24(15-17-25)28(30)32-27-11-8-7-10-22(27)2/h7-8,10-19,21H,3-6,9,20H2,1-2H3/b29-21+.
What are the key properties of (2-methylphenyl) 4-[(4-heptoxyphenyl)methylideneamino]benzoate?
(2-methylphenyl) 4-[(4-heptoxyphenyl)methylideneamino]benzoate has a molecular weight of 429.56 g/mol, XLogP of 7.31, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl) 4-[(4-heptoxyphenyl)methylideneamino]benzoate is sourced from PubChem (CID 101042811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).