[4-[(3,4-dimethylphenyl)methylideneamino]phenyl] (E)-3-(4-octoxyphenyl)prop-2-enoate

C32H37NO3 — CID 132575740

IUPAC[4-[(3,4-dimethylphenyl)methylideneamino]phenyl] (E)-3-(4-octoxyphenyl)prop-2-enoate
SMILESCCCCCCCCOc1ccc(/C=C/C(=O)Oc2ccc(/N=C/c3ccc(C)c(C)c3)cc2)cc1
InChIInChI=1S/C32H37NO3/c1-4-5-6-7-8-9-22-35-30-17-12-27(13-18-30)14-21-32(34)36-31-19-15-29(16-20-31)33-24-28-11-10-25(2)26(3)23-28/h10-21,23-24H,4-9,22H2,1-3H3/b21-14+,33-24+
InChIKeyUEDLLWZHYKFDHF-JRABIYHJSA-N
MW483.65 g/mol
LogP8.41
Rot. Bonds13

About [4-[(3,4-dimethylphenyl)methylideneamino]phenyl] (E)-3-(4-octoxyphenyl)prop-2-enoate

[4-[(3,4-dimethylphenyl)methylideneamino]phenyl] (E)-3-(4-octoxyphenyl)prop-2-enoate (PubChem CID 132575740) has the molecular formula C32H37NO3 and a molecular weight of 483.65 g/mol. Its IUPAC name is [4-[(3,4-dimethylphenyl)methylideneamino]phenyl] (E)-3-(4-octoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[(3,4-dimethylphenyl)methylideneamino]phenyl] (E)-3-(4-octoxyphenyl)prop-2-enoate
PubChem CID132575740
Molecular FormulaC32H37NO3
Molecular Weight483.65 g/mol
Exact Mass483.28
IUPAC Name[4-[(3,4-dimethylphenyl)methylideneamino]phenyl] (E)-3-(4-octoxyphenyl)prop-2-enoate
SMILESCCCCCCCCOc1ccc(/C=C/C(=O)Oc2ccc(/N=C/c3ccc(C)c(C)c3)cc2)cc1
InChIInChI=1S/C32H37NO3/c1-4-5-6-7-8-9-22-35-30-17-12-27(13-18-30)14-21-32(34)36-31-19-15-29(16-20-31)33-24-28-11-10-25(2)26(3)23-28/h10-21,23-24H,4-9,22H2,1-3H3/b21-14+,33-24+
InChIKeyUEDLLWZHYKFDHF-JRABIYHJSA-N
XLogP8.41
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.65
LogP ≤ 58.41
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate
CID 91291919
(6-pentoxynaphthalen-2-yl) 3-(4-octoxyphenyl)prop-2-enoate
CID 91155097
(4-prop-2-enoyloxyphenyl) (E)-3-(4-hexoxyphenyl)prop-2-enoate
CID 59668527
[4-[[4-[[4-(4-heptoxybenzoyl)oxyphenyl]iminomethyl]phenyl]methylideneamino]phenyl] 4-heptoxybenzoate
CID 102158254
[4-[4-[[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]iminomethyl]phenoxy]carbonylphenyl] 4-hexadecoxybenzoate
CID 122226106
N-(4-hexoxyphenyl)-1-[4-[(4-hexoxyphenyl)iminomethyl]phenyl]methanimine
CID 101374448
[4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]phenyl] (E)-3-(4-decoxyphenyl)prop-2-enoate
CID 136808016
[4-[(E)-3-(4-heptoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate
CID 132513116
(4-acetylphenyl) (E)-3-(4-heptoxyphenyl)prop-2-enoate
CID 43833921
[4-[[4-[2-[4-[[4-(4-hexoxybenzoyl)oxyphenyl]methylideneamino]phenoxy]ethoxy]phenyl]iminomethyl]phenyl] 4-hexoxybenzoate
CID 102027755
[4-[3-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxyphenyl]-3-oxopropanoyl]phenyl] (E)-3-(4-octoxyphenyl)prop-2-enoate
CID 139908369
(4-butoxyphenyl) 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 91554965

Frequently Asked Questions

What is the IUPAC name of [4-[(3,4-dimethylphenyl)methylideneamino]phenyl] (E)-3-(4-octoxyphenyl)prop-2-enoate?
The IUPAC name of [4-[(3,4-dimethylphenyl)methylideneamino]phenyl] (E)-3-(4-octoxyphenyl)prop-2-enoate (CID 132575740) is [4-[(3,4-dimethylphenyl)methylideneamino]phenyl] (E)-3-(4-octoxyphenyl)prop-2-enoate.
What is the SMILES notation for [4-[(3,4-dimethylphenyl)methylideneamino]phenyl] (E)-3-(4-octoxyphenyl)prop-2-enoate?
The canonical SMILES for [4-[(3,4-dimethylphenyl)methylideneamino]phenyl] (E)-3-(4-octoxyphenyl)prop-2-enoate is CCCCCCCCOc1ccc(/C=C/C(=O)Oc2ccc(/N=C/c3ccc(C)c(C)c3)cc2)cc1.
What is the InChIKey of [4-[(3,4-dimethylphenyl)methylideneamino]phenyl] (E)-3-(4-octoxyphenyl)prop-2-enoate?
The InChIKey is UEDLLWZHYKFDHF-JRABIYHJSA-N. The full InChI is InChI=1S/C32H37NO3/c1-4-5-6-7-8-9-22-35-30-17-12-27(13-18-30)14-21-32(34)36-31-19-15-29(16-20-31)33-24-28-11-10-25(2)26(3)23-28/h10-21,23-24H,4-9,22H2,1-3H3/b21-14+,33-24+.
What are the key properties of [4-[(3,4-dimethylphenyl)methylideneamino]phenyl] (E)-3-(4-octoxyphenyl)prop-2-enoate?
[4-[(3,4-dimethylphenyl)methylideneamino]phenyl] (E)-3-(4-octoxyphenyl)prop-2-enoate has a molecular weight of 483.65 g/mol, XLogP of 8.41, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,4-dimethylphenyl)methylideneamino]phenyl] (E)-3-(4-octoxyphenyl)prop-2-enoate is sourced from PubChem (CID 132575740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).