(E)-3-[3-methoxy-2-[2-oxo-2-(propylamino)ethoxy]phenyl]prop-2-enoic acid

C15H19NO5 — CID 43471810

IUPAC(E)-3-[3-methoxy-2-[2-oxo-2-(propylamino)ethoxy]phenyl]prop-2-enoic acid
SMILESCCCNC(=O)COc1c(/C=C/C(=O)O)cccc1OC
InChIInChI=1S/C15H19NO5/c1-3-9-16-13(17)10-21-15-11(7-8-14(18)19)5-4-6-12(15)20-2/h4-8H,3,9-10H2,1-2H3,(H,16,17)(H,18,19)/b8-7+
InChIKeyBQMVXIKMOFITAR-BQYQJAHWSA-N
MW293.32 g/mol
LogP1.70
Rot. Bonds8

About (E)-3-[3-methoxy-2-[2-oxo-2-(propylamino)ethoxy]phenyl]prop-2-enoic acid

(E)-3-[3-methoxy-2-[2-oxo-2-(propylamino)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 43471810) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is (E)-3-[3-methoxy-2-[2-oxo-2-(propylamino)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-methoxy-2-[2-oxo-2-(propylamino)ethoxy]phenyl]prop-2-enoic acid
PubChem CID43471810
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name(E)-3-[3-methoxy-2-[2-oxo-2-(propylamino)ethoxy]phenyl]prop-2-enoic acid
SMILESCCCNC(=O)COc1c(/C=C/C(=O)O)cccc1OC
InChIInChI=1S/C15H19NO5/c1-3-9-16-13(17)10-21-15-11(7-8-14(18)19)5-4-6-12(15)20-2/h4-8H,3,9-10H2,1-2H3,(H,16,17)(H,18,19)/b8-7+
InChIKeyBQMVXIKMOFITAR-BQYQJAHWSA-N
XLogP1.70
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
CID 43471828
(E)-3-[2-[2-[ethyl(methyl)amino]-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 43471782
(E)-3-(2-heptoxy-3-methoxyphenyl)prop-2-enoic acid
CID 43471820
3-[2-(ethoxymethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 77066583
(E)-3-(3-methoxy-2-prop-2-enoxyphenyl)prop-2-enoic acid
CID 43471785
3-[3-methoxy-2-[4-(methylamino)-4-oxobutoxy]phenyl]prop-2-enoic acid
CID 77011158
(E)-3-[2-[2-(dipropylamino)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 39102258
(E)-3-[2-[2-(ethylamino)-2-oxoethoxy]-3-fluorophenyl]prop-2-enoic acid
CID 112614254
(E)-3-[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 42184884
(E)-3-[5-chloro-2-[2-oxo-2-(propylamino)ethoxy]phenyl]prop-2-enoic acid
CID 43142029
(E)-3-[3,5-dichloro-2-[2-oxo-2-(propylamino)ethoxy]phenyl]prop-2-enoic acid
CID 43516454
3-[3-methoxy-2-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 76905058

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-methoxy-2-[2-oxo-2-(propylamino)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-methoxy-2-[2-oxo-2-(propylamino)ethoxy]phenyl]prop-2-enoic acid (CID 43471810) is (E)-3-[3-methoxy-2-[2-oxo-2-(propylamino)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-methoxy-2-[2-oxo-2-(propylamino)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-methoxy-2-[2-oxo-2-(propylamino)ethoxy]phenyl]prop-2-enoic acid is CCCNC(=O)COc1c(/C=C/C(=O)O)cccc1OC.
What is the InChIKey of (E)-3-[3-methoxy-2-[2-oxo-2-(propylamino)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is BQMVXIKMOFITAR-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H19NO5/c1-3-9-16-13(17)10-21-15-11(7-8-14(18)19)5-4-6-12(15)20-2/h4-8H,3,9-10H2,1-2H3,(H,16,17)(H,18,19)/b8-7+.
What are the key properties of (E)-3-[3-methoxy-2-[2-oxo-2-(propylamino)ethoxy]phenyl]prop-2-enoic acid?
(E)-3-[3-methoxy-2-[2-oxo-2-(propylamino)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 293.32 g/mol, XLogP of 1.70, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-methoxy-2-[2-oxo-2-(propylamino)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 43471810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).