pentyl (Z)-3-[4-[(4-prop-1-en-2-ylphenyl)methylideneamino]phenyl]prop-2-enoate

C24H27NO2 — CID 58651861

IUPACpentyl (Z)-3-[4-[(4-prop-1-en-2-ylphenyl)methylideneamino]phenyl]prop-2-enoate
SMILESC=C(C)c1ccc(/C=N/c2ccc(/C=C\C(=O)OCCCCC)cc2)cc1
InChIInChI=1S/C24H27NO2/c1-4-5-6-17-27-24(26)16-11-20-9-14-23(15-10-20)25-18-21-7-12-22(13-8-21)19(2)3/h7-16,18H,2,4-6,17H2,1,3H3/b16-11-,25-18+
InChIKeyGQMHFWLEVOBPRC-JEFSIKNESA-N
MW361.49 g/mol
LogP6.22
Rot. Bonds9

About pentyl (Z)-3-[4-[(4-prop-1-en-2-ylphenyl)methylideneamino]phenyl]prop-2-enoate

pentyl (Z)-3-[4-[(4-prop-1-en-2-ylphenyl)methylideneamino]phenyl]prop-2-enoate (PubChem CID 58651861) has the molecular formula C24H27NO2 and a molecular weight of 361.49 g/mol. Its IUPAC name is pentyl (Z)-3-[4-[(4-prop-1-en-2-ylphenyl)methylideneamino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namepentyl (Z)-3-[4-[(4-prop-1-en-2-ylphenyl)methylideneamino]phenyl]prop-2-enoate
PubChem CID58651861
Molecular FormulaC24H27NO2
Molecular Weight361.49 g/mol
Exact Mass361.20
IUPAC Namepentyl (Z)-3-[4-[(4-prop-1-en-2-ylphenyl)methylideneamino]phenyl]prop-2-enoate
SMILESC=C(C)c1ccc(/C=N/c2ccc(/C=C\C(=O)OCCCCC)cc2)cc1
InChIInChI=1S/C24H27NO2/c1-4-5-6-17-27-24(26)16-11-20-9-14-23(15-10-20)25-18-21-7-12-22(13-8-21)19(2)3/h7-16,18H,2,4-6,17H2,1,3H3/b16-11-,25-18+
InChIKeyGQMHFWLEVOBPRC-JEFSIKNESA-N
XLogP6.22
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.49
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

ethyl 4-[(1E)-2-(4-ethylphenyl)-1-azavinyl]benzoate
CID 724617
tert-butyl (E)-3-[2-[[4-(trifluoromethyl)phenyl]methylideneamino]phenyl]prop-2-enoate
CID 42632589
2-Propenoic acid, 3-[4-[[(4-cyanophenyl)methylene]amino]phenyl]-, (2S)-2-methylbutyl ester
CID 91126
Methyl 3-[3-fluoro-5-[(2-fluoro-4-methylphenyl)methylideneamino]phenyl]prop-2-enoate
CID 123734752
ethyl (E)-3-[4-[(E)-1-(4-amino-3-methanimidoylphenyl)-2-(4-fluorophenyl)but-1-enyl]phenyl]prop-2-enoate
CID 144349159
methyl (E)-3-[2-[(4-fluorophenyl)methylideneamino]phenyl]prop-2-enoate
CID 166585794
Amyl p-(4-cyanobenzylideneamino) cinnamate
CID 5978044
Isobutyl 4-(4'-phenylbenzylideneamino)cinnamate
CID 129674742
Amyl 2-(4-cyanobenzylideneamino)cinnamate
CID 129680358
Ethyl (3-indolylidene)-acetate
CID 129737599
ethyl (E)-3-benzyl-4-(4-methylphenyl)iminopent-2-enoate
CID 134924314
tert-butyl (E)-3-[2-[(2-methylphenyl)methylideneamino]phenyl]prop-2-enoate
CID 135079845

Frequently Asked Questions

What is the IUPAC name of pentyl (Z)-3-[4-[(4-prop-1-en-2-ylphenyl)methylideneamino]phenyl]prop-2-enoate?
The IUPAC name of pentyl (Z)-3-[4-[(4-prop-1-en-2-ylphenyl)methylideneamino]phenyl]prop-2-enoate (CID 58651861) is pentyl (Z)-3-[4-[(4-prop-1-en-2-ylphenyl)methylideneamino]phenyl]prop-2-enoate.
What is the SMILES notation for pentyl (Z)-3-[4-[(4-prop-1-en-2-ylphenyl)methylideneamino]phenyl]prop-2-enoate?
The canonical SMILES for pentyl (Z)-3-[4-[(4-prop-1-en-2-ylphenyl)methylideneamino]phenyl]prop-2-enoate is C=C(C)c1ccc(/C=N/c2ccc(/C=C\C(=O)OCCCCC)cc2)cc1.
What is the InChIKey of pentyl (Z)-3-[4-[(4-prop-1-en-2-ylphenyl)methylideneamino]phenyl]prop-2-enoate?
The InChIKey is GQMHFWLEVOBPRC-JEFSIKNESA-N. The full InChI is InChI=1S/C24H27NO2/c1-4-5-6-17-27-24(26)16-11-20-9-14-23(15-10-20)25-18-21-7-12-22(13-8-21)19(2)3/h7-16,18H,2,4-6,17H2,1,3H3/b16-11-,25-18+.
What are the key properties of pentyl (Z)-3-[4-[(4-prop-1-en-2-ylphenyl)methylideneamino]phenyl]prop-2-enoate?
pentyl (Z)-3-[4-[(4-prop-1-en-2-ylphenyl)methylideneamino]phenyl]prop-2-enoate has a molecular weight of 361.49 g/mol, XLogP of 6.22, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl (Z)-3-[4-[(4-prop-1-en-2-ylphenyl)methylideneamino]phenyl]prop-2-enoate is sourced from PubChem (CID 58651861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).