2-(4-hydroxyphenyl)ethyl (E)-3-(4-amino-3-methoxyphenyl)prop-2-enoate

C18H19NO4 — CID 127049906

IUPAC2-(4-hydroxyphenyl)ethyl (E)-3-(4-amino-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCCc2ccc(O)cc2)ccc1N
InChIInChI=1S/C18H19NO4/c1-22-17-12-14(4-8-16(17)19)5-9-18(21)23-11-10-13-2-6-15(20)7-3-13/h2-9,12,20H,10-11,19H2,1H3/b9-5+
InChIKeyBLVRSUYIXGJLDU-WEVVVXLNSA-N
MW313.35 g/mol
LogP2.78
Rot. Bonds6

About 2-(4-hydroxyphenyl)ethyl (E)-3-(4-amino-3-methoxyphenyl)prop-2-enoate

2-(4-hydroxyphenyl)ethyl (E)-3-(4-amino-3-methoxyphenyl)prop-2-enoate (PubChem CID 127049906) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)ethyl (E)-3-(4-amino-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)ethyl (E)-3-(4-amino-3-methoxyphenyl)prop-2-enoate
PubChem CID127049906
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name2-(4-hydroxyphenyl)ethyl (E)-3-(4-amino-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCCc2ccc(O)cc2)ccc1N
InChIInChI=1S/C18H19NO4/c1-22-17-12-14(4-8-16(17)19)5-9-18(21)23-11-10-13-2-6-15(20)7-3-13/h2-9,12,20H,10-11,19H2,1H3/b9-5+
InChIKeyBLVRSUYIXGJLDU-WEVVVXLNSA-N
XLogP2.78
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-phenylethyl (Z)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 92531543
2-methoxyethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 86717646
(4-hydroxy-3-methoxyphenyl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 175420100
2-ethoxyethyl (Z)-3-[3-butoxy-4-[2-(4-hydroxyphenyl)ethoxy]phenyl]prop-2-enoate
CID 68601181
24-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytetracosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 11967021
2-(3,4-dimethoxyphenyl)ethyl (E)-3-phenylprop-2-enoate
CID 155112210
2-phenylethyl 3-(3,5-dimethoxy-4-propan-2-ylphenyl)prop-2-enoate
CID 75164827
(4-methylphenyl)methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2551665
2-(3-ethoxy-4-hydroxyphenyl)ethyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 146223044
2-(4-chlorophenyl)ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 134155491
3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 85318213
28-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyloxy]octacosyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 163069021

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)ethyl (E)-3-(4-amino-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of 2-(4-hydroxyphenyl)ethyl (E)-3-(4-amino-3-methoxyphenyl)prop-2-enoate (CID 127049906) is 2-(4-hydroxyphenyl)ethyl (E)-3-(4-amino-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for 2-(4-hydroxyphenyl)ethyl (E)-3-(4-amino-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for 2-(4-hydroxyphenyl)ethyl (E)-3-(4-amino-3-methoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OCCc2ccc(O)cc2)ccc1N.
What is the InChIKey of 2-(4-hydroxyphenyl)ethyl (E)-3-(4-amino-3-methoxyphenyl)prop-2-enoate?
The InChIKey is BLVRSUYIXGJLDU-WEVVVXLNSA-N. The full InChI is InChI=1S/C18H19NO4/c1-22-17-12-14(4-8-16(17)19)5-9-18(21)23-11-10-13-2-6-15(20)7-3-13/h2-9,12,20H,10-11,19H2,1H3/b9-5+.
What are the key properties of 2-(4-hydroxyphenyl)ethyl (E)-3-(4-amino-3-methoxyphenyl)prop-2-enoate?
2-(4-hydroxyphenyl)ethyl (E)-3-(4-amino-3-methoxyphenyl)prop-2-enoate has a molecular weight of 313.35 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyphenyl)ethyl (E)-3-(4-amino-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 127049906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).