(3-methylphenyl) 4-[(4-hexoxyphenyl)methylideneamino]benzoate

C27H29NO3 — CID 101042818

IUPAC(3-methylphenyl) 4-[(4-hexoxyphenyl)methylideneamino]benzoate
SMILESCCCCCCOc1ccc(/C=N/c2ccc(C(=O)Oc3cccc(C)c3)cc2)cc1
InChIInChI=1S/C27H29NO3/c1-3-4-5-6-18-30-25-16-10-22(11-17-25)20-28-24-14-12-23(13-15-24)27(29)31-26-9-7-8-21(2)19-26/h7-17,19-20H,3-6,18H2,1-2H3/b28-20+
InChIKeyBNNQKNNQUMJABD-VFCFBJKWSA-N
MW415.53 g/mol
LogP6.92
Rot. Bonds10

About (3-methylphenyl) 4-[(4-hexoxyphenyl)methylideneamino]benzoate

(3-methylphenyl) 4-[(4-hexoxyphenyl)methylideneamino]benzoate (PubChem CID 101042818) has the molecular formula C27H29NO3 and a molecular weight of 415.53 g/mol. Its IUPAC name is (3-methylphenyl) 4-[(4-hexoxyphenyl)methylideneamino]benzoate.

Molecular Properties

Compound Name(3-methylphenyl) 4-[(4-hexoxyphenyl)methylideneamino]benzoate
PubChem CID101042818
Molecular FormulaC27H29NO3
Molecular Weight415.53 g/mol
Exact Mass415.21
IUPAC Name(3-methylphenyl) 4-[(4-hexoxyphenyl)methylideneamino]benzoate
SMILESCCCCCCOc1ccc(/C=N/c2ccc(C(=O)Oc3cccc(C)c3)cc2)cc1
InChIInChI=1S/C27H29NO3/c1-3-4-5-6-18-30-25-16-10-22(11-17-25)20-28-24-14-12-23(13-15-24)27(29)31-26-9-7-8-21(2)19-26/h7-17,19-20H,3-6,18H2,1-2H3/b28-20+
InChIKeyBNNQKNNQUMJABD-VFCFBJKWSA-N
XLogP6.92
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.53
LogP ≤ 56.92
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-tetradecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-hexoxyphenyl)iminomethyl]benzoate
CID 102214417
(3-formylphenyl) 4-[(4-octoxyphenyl)iminomethyl]benzoate
CID 171158864
[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
[4-[[3-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]phenyl]iminomethyl]phenyl] 4-decoxybenzoate
CID 101148419
[3-[4-[(4-dodecoxyphenyl)iminomethyl]benzoyl]oxy-2-methylphenyl] 4-[(4-dodecoxyphenyl)iminomethyl]benzoate
CID 101153405
(3-chlorophenyl) 4-[(4-butoxyphenyl)methylideneamino]benzoate
CID 101042832
[4-[(4-decoxyphenyl)diazenyl]phenyl] 4-[[3-[[4-[4-[(4-decoxyphenyl)diazenyl]phenoxy]carbonylphenyl]methylideneamino]phenyl]iminomethyl]benzoate
CID 102302528
[4-(4-dodecoxybenzoyl)oxyphenyl] 3-[[4-(4-dodecoxybenzoyl)oxyphenyl]iminomethyl]benzoate
CID 101034294
[5-[4-[(4-dodecoxyphenyl)iminomethyl]benzoyl]oxynaphthalen-2-yl] 4-[(4-dodecoxyphenyl)iminomethyl]benzoate
CID 101442573
(3-methylphenyl) 4-butoxybenzoate
CID 23011521

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl) 4-[(4-hexoxyphenyl)methylideneamino]benzoate?
The IUPAC name of (3-methylphenyl) 4-[(4-hexoxyphenyl)methylideneamino]benzoate (CID 101042818) is (3-methylphenyl) 4-[(4-hexoxyphenyl)methylideneamino]benzoate.
What is the SMILES notation for (3-methylphenyl) 4-[(4-hexoxyphenyl)methylideneamino]benzoate?
The canonical SMILES for (3-methylphenyl) 4-[(4-hexoxyphenyl)methylideneamino]benzoate is CCCCCCOc1ccc(/C=N/c2ccc(C(=O)Oc3cccc(C)c3)cc2)cc1.
What is the InChIKey of (3-methylphenyl) 4-[(4-hexoxyphenyl)methylideneamino]benzoate?
The InChIKey is BNNQKNNQUMJABD-VFCFBJKWSA-N. The full InChI is InChI=1S/C27H29NO3/c1-3-4-5-6-18-30-25-16-10-22(11-17-25)20-28-24-14-12-23(13-15-24)27(29)31-26-9-7-8-21(2)19-26/h7-17,19-20H,3-6,18H2,1-2H3/b28-20+.
What are the key properties of (3-methylphenyl) 4-[(4-hexoxyphenyl)methylideneamino]benzoate?
(3-methylphenyl) 4-[(4-hexoxyphenyl)methylideneamino]benzoate has a molecular weight of 415.53 g/mol, XLogP of 6.92, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) 4-[(4-hexoxyphenyl)methylideneamino]benzoate is sourced from PubChem (CID 101042818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).