2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]acetic acid

C18H25NO5 — CID 102534546

IUPAC2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]acetic acid
SMILESCCCCCCOc1ccc(/C=C/C(=O)NCC(=O)O)cc1OC
InChIInChI=1S/C18H25NO5/c1-3-4-5-6-11-24-15-9-7-14(12-16(15)23-2)8-10-17(20)19-13-18(21)22/h7-10,12H,3-6,11,13H2,1-2H3,(H,19,20)(H,21,22)/b10-8+
InChIKeyKYNKSQHZQZTNNM-CSKARUKUSA-N
MW335.40 g/mol
LogP2.87
Rot. Bonds11

About 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]acetic acid

2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]acetic acid (PubChem CID 102534546) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]acetic acid
PubChem CID102534546
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]acetic acid
SMILESCCCCCCOc1ccc(/C=C/C(=O)NCC(=O)O)cc1OC
InChIInChI=1S/C18H25NO5/c1-3-4-5-6-11-24-15-9-7-14(12-16(15)23-2)8-10-17(20)19-13-18(21)22/h7-10,12H,3-6,11,13H2,1-2H3,(H,19,20)(H,21,22)/b10-8+
InChIKeyKYNKSQHZQZTNNM-CSKARUKUSA-N
XLogP2.87
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]amino]acetic acid
CID 102535095
3-(4-hexoxy-3-methoxyphenyl)-N-phenylprop-2-enamide
CID 3433146
(E)-3-(4-butoxy-3-methoxyphenyl)-N-propylprop-2-enamide
CID 52892563
2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 102534548
(E)-N-butan-2-yl-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 19172071
(E)-3-(4-hexoxy-3-methoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 102534554
3-(3,4-dimethoxyphenyl)-N-hexadecylprop-2-enamide
CID 3419575
(E)-3-(3,4-dimethoxyphenyl)-N-nonylprop-2-enamide
CID 6075607
N-(3,5-dimethylphenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 4086044
3-(3,4-dimethoxyphenyl)-N-pentylprop-2-enamide
CID 3544026
3-(4-hexoxy-3-methoxyphenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 3271455
(E)-3-(4-hexoxy-3-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 134814022

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]acetic acid?
The IUPAC name of 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]acetic acid (CID 102534546) is 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]acetic acid is CCCCCCOc1ccc(/C=C/C(=O)NCC(=O)O)cc1OC.
What is the InChIKey of 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]acetic acid?
The InChIKey is KYNKSQHZQZTNNM-CSKARUKUSA-N. The full InChI is InChI=1S/C18H25NO5/c1-3-4-5-6-11-24-15-9-7-14(12-16(15)23-2)8-10-17(20)19-13-18(21)22/h7-10,12H,3-6,11,13H2,1-2H3,(H,19,20)(H,21,22)/b10-8+.
What are the key properties of 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]acetic acid?
2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]acetic acid has a molecular weight of 335.40 g/mol, XLogP of 2.87, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]acetic acid is sourced from PubChem (CID 102534546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).