3-[2-[1-(ethylamino)-1-oxopropan-2-yl]oxy-5-methylphenyl]prop-2-enoic acid

C15H19NO4 — CID 77011446

IUPAC3-[2-[1-(ethylamino)-1-oxopropan-2-yl]oxy-5-methylphenyl]prop-2-enoic acid
SMILESCCNC(=O)C(C)Oc1ccc(C)cc1C=CC(=O)O
InChIInChI=1S/C15H19NO4/c1-4-16-15(19)11(3)20-13-7-5-10(2)9-12(13)6-8-14(17)18/h5-9,11H,4H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyRJECDLATZGNMAK-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.00
Rot. Bonds6

About 3-[2-[1-(ethylamino)-1-oxopropan-2-yl]oxy-5-methylphenyl]prop-2-enoic acid

3-[2-[1-(ethylamino)-1-oxopropan-2-yl]oxy-5-methylphenyl]prop-2-enoic acid (PubChem CID 77011446) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-[2-[1-(ethylamino)-1-oxopropan-2-yl]oxy-5-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[1-(ethylamino)-1-oxopropan-2-yl]oxy-5-methylphenyl]prop-2-enoic acid
PubChem CID77011446
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name3-[2-[1-(ethylamino)-1-oxopropan-2-yl]oxy-5-methylphenyl]prop-2-enoic acid
SMILESCCNC(=O)C(C)Oc1ccc(C)cc1C=CC(=O)O
InChIInChI=1S/C15H19NO4/c1-4-16-15(19)11(3)20-13-7-5-10(2)9-12(13)6-8-14(17)18/h5-9,11H,4H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyRJECDLATZGNMAK-UHFFFAOYSA-N
XLogP2.00
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-[1-(ethylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid
CID 43147727
3-[2-(1-ethoxy-1-oxopropan-2-yl)oxy-5-methylphenyl]prop-2-enoic acid
CID 77011358
3-[3-[1-(ethylamino)-1-oxopropan-2-yl]oxy-6-methyl-2-pyridinyl]prop-2-enoic acid
CID 79169058
3-[3-chloro-4-[1-(ethylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid
CID 76914634
(2R)-2-(2-bromo-4-methylphenoxy)-N-ethylpropanamide
CID 8643879
3-(2-ethoxy-5-methylphenyl)prop-2-enoic acid
CID 77011473
3-(5-methyl-2-propoxyphenyl)prop-2-enoic acid
CID 77011388
N-ethyl-2-[4-methyl-2-[1-(propylamino)ethyl]phenoxy]propanamide
CID 43505214
(E)-3-[2-(2,2-difluoroethoxy)-5-methylphenyl]prop-2-enoic acid
CID 55201299
3-[5-methyl-2-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid
CID 77011485
5-methyl-2-[1-(2-methylpropylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 45301849
4-[1-(ethylamino)-1-oxopropan-2-yl]oxy-3-methylbenzoic acid
CID 107673535

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(ethylamino)-1-oxopropan-2-yl]oxy-5-methylphenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-[1-(ethylamino)-1-oxopropan-2-yl]oxy-5-methylphenyl]prop-2-enoic acid (CID 77011446) is 3-[2-[1-(ethylamino)-1-oxopropan-2-yl]oxy-5-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[1-(ethylamino)-1-oxopropan-2-yl]oxy-5-methylphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[1-(ethylamino)-1-oxopropan-2-yl]oxy-5-methylphenyl]prop-2-enoic acid is CCNC(=O)C(C)Oc1ccc(C)cc1C=CC(=O)O.
What is the InChIKey of 3-[2-[1-(ethylamino)-1-oxopropan-2-yl]oxy-5-methylphenyl]prop-2-enoic acid?
The InChIKey is RJECDLATZGNMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-4-16-15(19)11(3)20-13-7-5-10(2)9-12(13)6-8-14(17)18/h5-9,11H,4H2,1-3H3,(H,16,19)(H,17,18).
What are the key properties of 3-[2-[1-(ethylamino)-1-oxopropan-2-yl]oxy-5-methylphenyl]prop-2-enoic acid?
3-[2-[1-(ethylamino)-1-oxopropan-2-yl]oxy-5-methylphenyl]prop-2-enoic acid has a molecular weight of 277.32 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(ethylamino)-1-oxopropan-2-yl]oxy-5-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 77011446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).