3-[3-(1-ethoxypropan-2-ylcarbamoyl)phenyl]prop-2-enoic acid

C15H19NO4 — CID 76930375

IUPAC3-[3-(1-ethoxypropan-2-ylcarbamoyl)phenyl]prop-2-enoic acid
SMILESCCOCC(C)NC(=O)c1cccc(C=CC(=O)O)c1
InChIInChI=1S/C15H19NO4/c1-3-20-10-11(2)16-15(19)13-6-4-5-12(9-13)7-8-14(17)18/h4-9,11H,3,10H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyQDZOKGSBJDUDCP-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.94
Rot. Bonds7

About 3-[3-(1-ethoxypropan-2-ylcarbamoyl)phenyl]prop-2-enoic acid

3-[3-(1-ethoxypropan-2-ylcarbamoyl)phenyl]prop-2-enoic acid (PubChem CID 76930375) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-[3-(1-ethoxypropan-2-ylcarbamoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(1-ethoxypropan-2-ylcarbamoyl)phenyl]prop-2-enoic acid
PubChem CID76930375
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name3-[3-(1-ethoxypropan-2-ylcarbamoyl)phenyl]prop-2-enoic acid
SMILESCCOCC(C)NC(=O)c1cccc(C=CC(=O)O)c1
InChIInChI=1S/C15H19NO4/c1-3-20-10-11(2)16-15(19)13-6-4-5-12(9-13)7-8-14(17)18/h4-9,11H,3,10H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyQDZOKGSBJDUDCP-UHFFFAOYSA-N
XLogP1.94
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.94
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

N-(1-ethoxypropan-2-yl)benzamide
CID 47903637
(E)-3-[3-(2-methylpropylcarbamoyl)phenyl]prop-2-enoic acid
CID 94231050
(E)-3-[3-(2-methylbutan-2-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 109375188
(E)-3-[3-[2-ethoxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid
CID 81061843
(E)-3-(3-propan-2-yloxycarbonylphenyl)prop-2-enoic acid
CID 83970249
(E)-3-[3-[2-(1-ethoxypropan-2-yloxy)ethoxy]phenyl]prop-2-enoic acid
CID 103489625
3-[3-(cyclopentylmethylcarbamoyl)phenyl]prop-2-enoic acid
CID 76906659
(E)-3-[3-(1-methoxypropan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid
CID 115340549
(E)-3-[2-chloro-4-(1-methoxypropan-2-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 81308004
(E)-3-[4-(pentan-2-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 109375091
N-(1-ethoxypropan-2-yl)-4-iodobenzamide
CID 47903616
N-(1-ethoxypropan-2-yl)-3-hydroxy-2-methylbenzamide
CID 82828956

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-ethoxypropan-2-ylcarbamoyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-(1-ethoxypropan-2-ylcarbamoyl)phenyl]prop-2-enoic acid (CID 76930375) is 3-[3-(1-ethoxypropan-2-ylcarbamoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(1-ethoxypropan-2-ylcarbamoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(1-ethoxypropan-2-ylcarbamoyl)phenyl]prop-2-enoic acid is CCOCC(C)NC(=O)c1cccc(C=CC(=O)O)c1.
What is the InChIKey of 3-[3-(1-ethoxypropan-2-ylcarbamoyl)phenyl]prop-2-enoic acid?
The InChIKey is QDZOKGSBJDUDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-3-20-10-11(2)16-15(19)13-6-4-5-12(9-13)7-8-14(17)18/h4-9,11H,3,10H2,1-2H3,(H,16,19)(H,17,18).
What are the key properties of 3-[3-(1-ethoxypropan-2-ylcarbamoyl)phenyl]prop-2-enoic acid?
3-[3-(1-ethoxypropan-2-ylcarbamoyl)phenyl]prop-2-enoic acid has a molecular weight of 277.32 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-ethoxypropan-2-ylcarbamoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76930375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).