3-[3-(2-ethoxyethylcarbamoyl)-4-methylphenyl]prop-2-enoic acid

C15H19NO4 — CID 77064809

IUPAC3-[3-(2-ethoxyethylcarbamoyl)-4-methylphenyl]prop-2-enoic acid
SMILESCCOCCNC(=O)c1cc(C=CC(=O)O)ccc1C
InChIInChI=1S/C15H19NO4/c1-3-20-9-8-16-15(19)13-10-12(5-4-11(13)2)6-7-14(17)18/h4-7,10H,3,8-9H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyDBXYQQNSJHZXAX-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.86
Rot. Bonds7

About 3-[3-(2-ethoxyethylcarbamoyl)-4-methylphenyl]prop-2-enoic acid

3-[3-(2-ethoxyethylcarbamoyl)-4-methylphenyl]prop-2-enoic acid (PubChem CID 77064809) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-[3-(2-ethoxyethylcarbamoyl)-4-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(2-ethoxyethylcarbamoyl)-4-methylphenyl]prop-2-enoic acid
PubChem CID77064809
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name3-[3-(2-ethoxyethylcarbamoyl)-4-methylphenyl]prop-2-enoic acid
SMILESCCOCCNC(=O)c1cc(C=CC(=O)O)ccc1C
InChIInChI=1S/C15H19NO4/c1-3-20-9-8-16-15(19)13-10-12(5-4-11(13)2)6-7-14(17)18/h4-7,10H,3,8-9H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyDBXYQQNSJHZXAX-UHFFFAOYSA-N
XLogP1.86
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 ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

3-[4-methyl-3-(3,3,3-trifluoropropylcarbamoyl)phenyl]prop-2-enoic acid
CID 77064719
N-(2-ethoxyethyl)-2-methyl-5-sulfanylbenzamide
CID 107023284
5-amino-N-(2-ethoxyethyl)-2-methylbenzamide;hydrochloride
CID 120620370
(E)-3-[4-methyl-3-(3-methylpentan-3-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 106331156
3-(3-methoxycarbonyl-4-methylphenyl)prop-2-enoic acid
CID 169460774
(E)-3-[4-[2-ethoxyethyl(methyl)amino]-3-methylphenyl]prop-2-enoic acid
CID 81057863
3-[3-(furan-2-ylmethylcarbamoyl)-4-methylphenyl]prop-2-enoic acid
CID 77064776
3-[3-(hexan-3-ylcarbamoyl)-4-methylphenyl]prop-2-enoic acid
CID 77064834
(E)-3-[3-(ethylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid
CID 94231056
(E)-3-[3-[1-(dimethylamino)propan-2-ylcarbamoyl]-4-methylphenyl]prop-2-enoic acid
CID 82940753
3-[4-methyl-3-[methyl(pentyl)carbamoyl]phenyl]prop-2-enoic acid
CID 77064761
(E)-3-[3-(3-chloropropanoyl)-4-methylphenyl]prop-2-enoic acid
CID 134621890

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-ethoxyethylcarbamoyl)-4-methylphenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-(2-ethoxyethylcarbamoyl)-4-methylphenyl]prop-2-enoic acid (CID 77064809) is 3-[3-(2-ethoxyethylcarbamoyl)-4-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(2-ethoxyethylcarbamoyl)-4-methylphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(2-ethoxyethylcarbamoyl)-4-methylphenyl]prop-2-enoic acid is CCOCCNC(=O)c1cc(C=CC(=O)O)ccc1C.
What is the InChIKey of 3-[3-(2-ethoxyethylcarbamoyl)-4-methylphenyl]prop-2-enoic acid?
The InChIKey is DBXYQQNSJHZXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-3-20-9-8-16-15(19)13-10-12(5-4-11(13)2)6-7-14(17)18/h4-7,10H,3,8-9H2,1-2H3,(H,16,19)(H,17,18).
What are the key properties of 3-[3-(2-ethoxyethylcarbamoyl)-4-methylphenyl]prop-2-enoic acid?
3-[3-(2-ethoxyethylcarbamoyl)-4-methylphenyl]prop-2-enoic acid has a molecular weight of 277.32 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-ethoxyethylcarbamoyl)-4-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 77064809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).