[4-[(3-propyl-2,4-dihydro-1,3-benzoxazin-6-yl)iminomethyl]phenyl] 4-heptoxybenzoate

C32H38N2O4 — CID 102194293

IUPAC[4-[(3-propyl-2,4-dihydro-1,3-benzoxazin-6-yl)iminomethyl]phenyl] 4-heptoxybenzoate
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3ccc4c(c3)CN(CCC)CO4)cc2)cc1
InChIInChI=1S/C32H38N2O4/c1-3-5-6-7-8-20-36-29-16-11-26(12-17-29)32(35)38-30-14-9-25(10-15-30)22-33-28-13-18-31-27(21-28)23-34(19-4-2)24-37-31/h9-18,21-22H,3-8,19-20,23-24H2,1-2H3/b33-22+
InChIKeyWGNWMQIQJSZJLD-STKMKYKTSA-N
MW514.67 g/mol
LogP7.57
Rot. Bonds13

About [4-[(3-propyl-2,4-dihydro-1,3-benzoxazin-6-yl)iminomethyl]phenyl] 4-heptoxybenzoate

[4-[(3-propyl-2,4-dihydro-1,3-benzoxazin-6-yl)iminomethyl]phenyl] 4-heptoxybenzoate (PubChem CID 102194293) has the molecular formula C32H38N2O4 and a molecular weight of 514.67 g/mol. Its IUPAC name is [4-[(3-propyl-2,4-dihydro-1,3-benzoxazin-6-yl)iminomethyl]phenyl] 4-heptoxybenzoate.

Molecular Properties

Compound Name[4-[(3-propyl-2,4-dihydro-1,3-benzoxazin-6-yl)iminomethyl]phenyl] 4-heptoxybenzoate
PubChem CID102194293
Molecular FormulaC32H38N2O4
Molecular Weight514.67 g/mol
Exact Mass514.28
IUPAC Name[4-[(3-propyl-2,4-dihydro-1,3-benzoxazin-6-yl)iminomethyl]phenyl] 4-heptoxybenzoate
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3ccc4c(c3)CN(CCC)CO4)cc2)cc1
InChIInChI=1S/C32H38N2O4/c1-3-5-6-7-8-20-36-29-16-11-26(12-17-29)32(35)38-30-14-9-25(10-15-30)22-33-28-13-18-31-27(21-28)23-34(19-4-2)24-37-31/h9-18,21-22H,3-8,19-20,23-24H2,1-2H3/b33-22+
InChIKeyWGNWMQIQJSZJLD-STKMKYKTSA-N
XLogP7.57
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[[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-(naphthalen-2-yliminomethyl)phenyl] 4-tetradecoxybenzoate
CID 100955615
[4-[(4-decoxyphenyl)diazenyl]phenyl] 4-[[3-[[4-[4-[(4-decoxyphenyl)diazenyl]phenoxy]carbonylphenyl]methylideneamino]phenyl]iminomethyl]benzoate
CID 102302528
[4-[[3-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]phenyl]iminomethyl]phenyl] 4-decoxybenzoate
CID 101148419
[4-[(4-decoxyphenyl)diazenyl]phenyl] 3-[[4-[4-[(4-decoxyphenyl)diazenyl]phenoxy]carbonylphenyl]methylideneamino]benzoate
CID 102302521
[4-[(4-chlorophenyl)methylideneamino]phenyl] 4-pentoxybenzoate
CID 4071198
[4-[[4-(dimethylamino)phenyl]methylideneamino]phenyl] 4-decoxybenzoate
CID 101361123
[4-[[4-(dimethylamino)phenyl]methylideneamino]phenyl] 4-hexoxybenzoate
CID 101361121
[4-[(4-octoxyphenyl)iminomethyl]phenyl] 4-(dimethylamino)benzoate
CID 122390429
[4-[[4-[4-[(4-decoxyphenyl)iminomethyl]benzoyl]oxyphenyl]methyl]phenyl] 4-[(4-decoxyphenyl)iminomethyl]benzoate
CID 102596585

Frequently Asked Questions

What is the IUPAC name of [4-[(3-propyl-2,4-dihydro-1,3-benzoxazin-6-yl)iminomethyl]phenyl] 4-heptoxybenzoate?
The IUPAC name of [4-[(3-propyl-2,4-dihydro-1,3-benzoxazin-6-yl)iminomethyl]phenyl] 4-heptoxybenzoate (CID 102194293) is [4-[(3-propyl-2,4-dihydro-1,3-benzoxazin-6-yl)iminomethyl]phenyl] 4-heptoxybenzoate.
What is the SMILES notation for [4-[(3-propyl-2,4-dihydro-1,3-benzoxazin-6-yl)iminomethyl]phenyl] 4-heptoxybenzoate?
The canonical SMILES for [4-[(3-propyl-2,4-dihydro-1,3-benzoxazin-6-yl)iminomethyl]phenyl] 4-heptoxybenzoate is CCCCCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3ccc4c(c3)CN(CCC)CO4)cc2)cc1.
What is the InChIKey of [4-[(3-propyl-2,4-dihydro-1,3-benzoxazin-6-yl)iminomethyl]phenyl] 4-heptoxybenzoate?
The InChIKey is WGNWMQIQJSZJLD-STKMKYKTSA-N. The full InChI is InChI=1S/C32H38N2O4/c1-3-5-6-7-8-20-36-29-16-11-26(12-17-29)32(35)38-30-14-9-25(10-15-30)22-33-28-13-18-31-27(21-28)23-34(19-4-2)24-37-31/h9-18,21-22H,3-8,19-20,23-24H2,1-2H3/b33-22+.
What are the key properties of [4-[(3-propyl-2,4-dihydro-1,3-benzoxazin-6-yl)iminomethyl]phenyl] 4-heptoxybenzoate?
[4-[(3-propyl-2,4-dihydro-1,3-benzoxazin-6-yl)iminomethyl]phenyl] 4-heptoxybenzoate has a molecular weight of 514.67 g/mol, XLogP of 7.57, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-propyl-2,4-dihydro-1,3-benzoxazin-6-yl)iminomethyl]phenyl] 4-heptoxybenzoate is sourced from PubChem (CID 102194293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).