ethyl 2-[2-[(2E,4Z)-4-[3-(aminomethyl)phenyl]-5-hydroxyhexa-2,4-dien-2-yl]oxy-6-methylphenyl]acetate

C24H29NO4 — CID 166942888

IUPACethyl 2-[2-[(2E,4Z)-4-[3-(aminomethyl)phenyl]-5-hydroxyhexa-2,4-dien-2-yl]oxy-6-methylphenyl]acetate
SMILESCCOC(=O)Cc1c(C)cccc1O/C(C)=C/C(=C(\C)O)c1cccc(CN)c1
InChIInChI=1S/C24H29NO4/c1-5-28-24(27)14-21-16(2)8-6-11-23(21)29-17(3)12-22(18(4)26)20-10-7-9-19(13-20)15-25/h6-13,26H,5,14-15,25H2,1-4H3/b17-12+,22-18-
InChIKeyVWMIEGICSJSDIN-PKWTXYRRSA-N
MW395.50 g/mol
LogP4.83
Rot. Bonds8

About ethyl 2-[2-[(2E,4Z)-4-[3-(aminomethyl)phenyl]-5-hydroxyhexa-2,4-dien-2-yl]oxy-6-methylphenyl]acetate

ethyl 2-[2-[(2E,4Z)-4-[3-(aminomethyl)phenyl]-5-hydroxyhexa-2,4-dien-2-yl]oxy-6-methylphenyl]acetate (PubChem CID 166942888) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is ethyl 2-[2-[(2E,4Z)-4-[3-(aminomethyl)phenyl]-5-hydroxyhexa-2,4-dien-2-yl]oxy-6-methylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(2E,4Z)-4-[3-(aminomethyl)phenyl]-5-hydroxyhexa-2,4-dien-2-yl]oxy-6-methylphenyl]acetate
PubChem CID166942888
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Nameethyl 2-[2-[(2E,4Z)-4-[3-(aminomethyl)phenyl]-5-hydroxyhexa-2,4-dien-2-yl]oxy-6-methylphenyl]acetate
SMILESCCOC(=O)Cc1c(C)cccc1O/C(C)=C/C(=C(\C)O)c1cccc(CN)c1
InChIInChI=1S/C24H29NO4/c1-5-28-24(27)14-21-16(2)8-6-11-23(21)29-17(3)12-22(18(4)26)20-10-7-9-19(13-20)15-25/h6-13,26H,5,14-15,25H2,1-4H3/b17-12+,22-18-
InChIKeyVWMIEGICSJSDIN-PKWTXYRRSA-N
XLogP4.83
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(2E,4Z)-4-[3-(aminomethyl)phenyl]-5-hydroxyhexa-2,4-dien-2-yl]oxy-6-methylphenyl]acetate?
The IUPAC name of ethyl 2-[2-[(2E,4Z)-4-[3-(aminomethyl)phenyl]-5-hydroxyhexa-2,4-dien-2-yl]oxy-6-methylphenyl]acetate (CID 166942888) is ethyl 2-[2-[(2E,4Z)-4-[3-(aminomethyl)phenyl]-5-hydroxyhexa-2,4-dien-2-yl]oxy-6-methylphenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[(2E,4Z)-4-[3-(aminomethyl)phenyl]-5-hydroxyhexa-2,4-dien-2-yl]oxy-6-methylphenyl]acetate?
The canonical SMILES for ethyl 2-[2-[(2E,4Z)-4-[3-(aminomethyl)phenyl]-5-hydroxyhexa-2,4-dien-2-yl]oxy-6-methylphenyl]acetate is CCOC(=O)Cc1c(C)cccc1O/C(C)=C/C(=C(\C)O)c1cccc(CN)c1.
What is the InChIKey of ethyl 2-[2-[(2E,4Z)-4-[3-(aminomethyl)phenyl]-5-hydroxyhexa-2,4-dien-2-yl]oxy-6-methylphenyl]acetate?
The InChIKey is VWMIEGICSJSDIN-PKWTXYRRSA-N. The full InChI is InChI=1S/C24H29NO4/c1-5-28-24(27)14-21-16(2)8-6-11-23(21)29-17(3)12-22(18(4)26)20-10-7-9-19(13-20)15-25/h6-13,26H,5,14-15,25H2,1-4H3/b17-12+,22-18-.
What are the key properties of ethyl 2-[2-[(2E,4Z)-4-[3-(aminomethyl)phenyl]-5-hydroxyhexa-2,4-dien-2-yl]oxy-6-methylphenyl]acetate?
ethyl 2-[2-[(2E,4Z)-4-[3-(aminomethyl)phenyl]-5-hydroxyhexa-2,4-dien-2-yl]oxy-6-methylphenyl]acetate has a molecular weight of 395.50 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(2E,4Z)-4-[3-(aminomethyl)phenyl]-5-hydroxyhexa-2,4-dien-2-yl]oxy-6-methylphenyl]acetate is sourced from PubChem (CID 166942888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).