ethyl 3-[2-[1-(ethylideneamino)pent-1-enyl]phenyl]prop-2-enoate

C18H23NO2 — CID 123869431

IUPACethyl 3-[2-[1-(ethylideneamino)pent-1-enyl]phenyl]prop-2-enoate
SMILESC/C=N/C(=CCCC)c1ccccc1C=CC(=O)OCC
InChIInChI=1S/C18H23NO2/c1-4-7-12-17(19-5-2)16-11-9-8-10-15(16)13-14-18(20)21-6-3/h5,8-14H,4,6-7H2,1-3H3/b14-13?,17-12?,19-5+
InChIKeyDIRYHACWEHRSGG-JGYKMWLISA-N
MW285.39 g/mol
LogP4.49
Rot. Bonds7

About ethyl 3-[2-[1-(ethylideneamino)pent-1-enyl]phenyl]prop-2-enoate

ethyl 3-[2-[1-(ethylideneamino)pent-1-enyl]phenyl]prop-2-enoate (PubChem CID 123869431) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is ethyl 3-[2-[1-(ethylideneamino)pent-1-enyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[2-[1-(ethylideneamino)pent-1-enyl]phenyl]prop-2-enoate
PubChem CID123869431
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Nameethyl 3-[2-[1-(ethylideneamino)pent-1-enyl]phenyl]prop-2-enoate
SMILESC/C=N/C(=CCCC)c1ccccc1C=CC(=O)OCC
InChIInChI=1S/C18H23NO2/c1-4-7-12-17(19-5-2)16-11-9-8-10-15(16)13-14-18(20)21-6-3/h5,8-14H,4,6-7H2,1-3H3/b14-13?,17-12?,19-5+
InChIKeyDIRYHACWEHRSGG-JGYKMWLISA-N
XLogP4.49
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[1-(ethylideneamino)pent-1-enyl]phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[2-[1-(ethylideneamino)pent-1-enyl]phenyl]prop-2-enoate (CID 123869431) is ethyl 3-[2-[1-(ethylideneamino)pent-1-enyl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[2-[1-(ethylideneamino)pent-1-enyl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[2-[1-(ethylideneamino)pent-1-enyl]phenyl]prop-2-enoate is C/C=N/C(=CCCC)c1ccccc1C=CC(=O)OCC.
What is the InChIKey of ethyl 3-[2-[1-(ethylideneamino)pent-1-enyl]phenyl]prop-2-enoate?
The InChIKey is DIRYHACWEHRSGG-JGYKMWLISA-N. The full InChI is InChI=1S/C18H23NO2/c1-4-7-12-17(19-5-2)16-11-9-8-10-15(16)13-14-18(20)21-6-3/h5,8-14H,4,6-7H2,1-3H3/b14-13?,17-12?,19-5+.
What are the key properties of ethyl 3-[2-[1-(ethylideneamino)pent-1-enyl]phenyl]prop-2-enoate?
ethyl 3-[2-[1-(ethylideneamino)pent-1-enyl]phenyl]prop-2-enoate has a molecular weight of 285.39 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[1-(ethylideneamino)pent-1-enyl]phenyl]prop-2-enoate is sourced from PubChem (CID 123869431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).