[4-[(4-pentoxycarbonyloxyphenyl)iminomethyl]phenyl] pentanoate

C24H29NO5 — CID 3084908

IUPAC[4-[(4-pentoxycarbonyloxyphenyl)iminomethyl]phenyl] pentanoate
SMILESCCCCCOC(=O)Oc1ccc(/N=C/c2ccc(OC(=O)CCCC)cc2)cc1
InChIInChI=1S/C24H29NO5/c1-3-5-7-17-28-24(27)30-22-15-11-20(12-16-22)25-18-19-9-13-21(14-10-19)29-23(26)8-6-4-2/h9-16,18H,3-8,17H2,1-2H3/b25-18+
InChIKeyAMHOXZKEIVGXFJ-XIEYBQDHSA-N
MW411.50 g/mol
LogP6.24
Rot. Bonds11

About [4-[(4-pentoxycarbonyloxyphenyl)iminomethyl]phenyl] pentanoate

[4-[(4-pentoxycarbonyloxyphenyl)iminomethyl]phenyl] pentanoate (PubChem CID 3084908) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is [4-[(4-pentoxycarbonyloxyphenyl)iminomethyl]phenyl] pentanoate.

Molecular Properties

Compound Name[4-[(4-pentoxycarbonyloxyphenyl)iminomethyl]phenyl] pentanoate
PubChem CID3084908
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Name[4-[(4-pentoxycarbonyloxyphenyl)iminomethyl]phenyl] pentanoate
SMILESCCCCCOC(=O)Oc1ccc(/N=C/c2ccc(OC(=O)CCCC)cc2)cc1
InChIInChI=1S/C24H29NO5/c1-3-5-7-17-28-24(27)30-22-15-11-20(12-16-22)25-18-19-9-13-21(14-10-19)29-23(26)8-6-4-2/h9-16,18H,3-8,17H2,1-2H3/b25-18+
InChIKeyAMHOXZKEIVGXFJ-XIEYBQDHSA-N
XLogP6.24
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 56.24
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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[4-[(4-methylsulfanylphenyl)methylideneamino]phenyl] dodecanoate
CID 71677174
[4-[(4-cyanophenyl)methylideneamino]phenyl] heptanoate
CID 71441580
[4-[(4-cyanophenyl)methylideneamino]phenyl] octanoate
CID 71380754
bis[3-[4-[(4-butoxyphenyl)iminomethyl]phenoxy]propyl] propanedioate
CID 101231338
[4-[(3-methoxy-4-octadecanoyloxyphenyl)methylideneamino]phenyl] octadecanoate
CID 102179342
[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
6-[4-[(4-nonoxyphenyl)iminomethyl]phenoxy]hexyl prop-2-enoate
CID 102071842
6-[4-[(4-decoxyphenyl)iminomethyl]phenoxy]hexyl prop-2-enoate
CID 102071844
[4-[[4-[2-[4-[[4-(4-hexoxybenzoyl)oxyphenyl]methylideneamino]phenoxy]ethoxy]phenyl]iminomethyl]phenyl] 4-hexoxybenzoate
CID 102027755
dihexadecyl 2-[[4-[4-[[4-[[4-[4-(3-hexadecoxy-2-hexadecoxycarbonyl-3-oxoprop-1-enyl)benzoyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenoxy]carbonylphenyl]methylidene]propanedioate
CID 101140816
bis[4-[(4-heptoxycarbonylphenyl)methylideneamino]phenyl] benzene-1,3-dicarboxylate
CID 101121443

Frequently Asked Questions

What is the IUPAC name of [4-[(4-pentoxycarbonyloxyphenyl)iminomethyl]phenyl] pentanoate?
The IUPAC name of [4-[(4-pentoxycarbonyloxyphenyl)iminomethyl]phenyl] pentanoate (CID 3084908) is [4-[(4-pentoxycarbonyloxyphenyl)iminomethyl]phenyl] pentanoate.
What is the SMILES notation for [4-[(4-pentoxycarbonyloxyphenyl)iminomethyl]phenyl] pentanoate?
The canonical SMILES for [4-[(4-pentoxycarbonyloxyphenyl)iminomethyl]phenyl] pentanoate is CCCCCOC(=O)Oc1ccc(/N=C/c2ccc(OC(=O)CCCC)cc2)cc1.
What is the InChIKey of [4-[(4-pentoxycarbonyloxyphenyl)iminomethyl]phenyl] pentanoate?
The InChIKey is AMHOXZKEIVGXFJ-XIEYBQDHSA-N. The full InChI is InChI=1S/C24H29NO5/c1-3-5-7-17-28-24(27)30-22-15-11-20(12-16-22)25-18-19-9-13-21(14-10-19)29-23(26)8-6-4-2/h9-16,18H,3-8,17H2,1-2H3/b25-18+.
What are the key properties of [4-[(4-pentoxycarbonyloxyphenyl)iminomethyl]phenyl] pentanoate?
[4-[(4-pentoxycarbonyloxyphenyl)iminomethyl]phenyl] pentanoate has a molecular weight of 411.50 g/mol, XLogP of 6.24, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-pentoxycarbonyloxyphenyl)iminomethyl]phenyl] pentanoate is sourced from PubChem (CID 3084908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).