(E)-3-[3-[2-[2-ethoxyethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid

C16H23NO4 — CID 81038271

IUPAC(E)-3-[3-[2-[2-ethoxyethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
SMILESCCOCCN(C)CCOc1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C16H23NO4/c1-3-20-11-9-17(2)10-12-21-15-6-4-5-14(13-15)7-8-16(18)19/h4-8,13H,3,9-12H2,1-2H3,(H,18,19)/b8-7+
InChIKeyVYWODBWWCVQZFE-BQYQJAHWSA-N
MW293.36 g/mol
LogP2.13
Rot. Bonds10

About (E)-3-[3-[2-[2-ethoxyethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid

(E)-3-[3-[2-[2-ethoxyethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid (PubChem CID 81038271) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is (E)-3-[3-[2-[2-ethoxyethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[2-[2-ethoxyethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
PubChem CID81038271
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name(E)-3-[3-[2-[2-ethoxyethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
SMILESCCOCCN(C)CCOc1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C16H23NO4/c1-3-20-11-9-17(2)10-12-21-15-6-4-5-14(13-15)7-8-16(18)19/h4-8,13H,3,9-12H2,1-2H3,(H,18,19)/b8-7+
InChIKeyVYWODBWWCVQZFE-BQYQJAHWSA-N
XLogP2.13
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.13
H-Bond Donors ≤ 51
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

(E)-3-[3-[2-[ethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 94233033
(E)-3-[3-[[2-ethoxyethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 81061711
(E)-3-[3-[2-(diethylamino)ethoxy]phenyl]prop-2-enoic acid
CID 42200566
(E)-3-[3-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 109375428
3-(3-butoxyphenyl)prop-2-enoic acid
CID 54374126
3-[3-[2-[1-methoxypropan-2-yl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 76909405
3-[3-[2-[methyl(3-methylbutan-2-yl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 76908294
(E)-3-[3-[2-ethoxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid
CID 81061843
3-(3-hexoxyphenyl)prop-2-enoic acid
CID 70242583
3-(3-tridecoxyphenyl)prop-2-enoic acid
CID 139730309
(E)-3-[3-[2-(1-ethoxypropan-2-yloxy)ethoxy]phenyl]prop-2-enoic acid
CID 103489625
(E)-3-[3-(3,3-dimethylbutoxy)phenyl]prop-2-enoic acid
CID 94208108

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[2-[2-ethoxyethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[2-[2-ethoxyethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid (CID 81038271) is (E)-3-[3-[2-[2-ethoxyethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[2-[2-ethoxyethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[2-[2-ethoxyethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid is CCOCCN(C)CCOc1cccc(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[3-[2-[2-ethoxyethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is VYWODBWWCVQZFE-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H23NO4/c1-3-20-11-9-17(2)10-12-21-15-6-4-5-14(13-15)7-8-16(18)19/h4-8,13H,3,9-12H2,1-2H3,(H,18,19)/b8-7+.
What are the key properties of (E)-3-[3-[2-[2-ethoxyethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid?
(E)-3-[3-[2-[2-ethoxyethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.13, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[2-[2-ethoxyethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 81038271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).