3-[3-[2-hydroxypropyl(methyl)carbamoyl]-4-methylphenyl]prop-2-enoic acid

C15H19NO4 — CID 77064845

IUPAC3-[3-[2-hydroxypropyl(methyl)carbamoyl]-4-methylphenyl]prop-2-enoic acid
SMILESCc1ccc(C=CC(=O)O)cc1C(=O)N(C)CC(C)O
InChIInChI=1S/C15H19NO4/c1-10-4-5-12(6-7-14(18)19)8-13(10)15(20)16(3)9-11(2)17/h4-8,11,17H,9H2,1-3H3,(H,18,19)
InChIKeyXWNZOGHYEBDQLQ-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.55
Rot. Bonds5

About 3-[3-[2-hydroxypropyl(methyl)carbamoyl]-4-methylphenyl]prop-2-enoic acid

3-[3-[2-hydroxypropyl(methyl)carbamoyl]-4-methylphenyl]prop-2-enoic acid (PubChem CID 77064845) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-[3-[2-hydroxypropyl(methyl)carbamoyl]-4-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[2-hydroxypropyl(methyl)carbamoyl]-4-methylphenyl]prop-2-enoic acid
PubChem CID77064845
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name3-[3-[2-hydroxypropyl(methyl)carbamoyl]-4-methylphenyl]prop-2-enoic acid
SMILESCc1ccc(C=CC(=O)O)cc1C(=O)N(C)CC(C)O
InChIInChI=1S/C15H19NO4/c1-10-4-5-12(6-7-14(18)19)8-13(10)15(20)16(3)9-11(2)17/h4-8,11,17H,9H2,1-3H3,(H,18,19)
InChIKeyXWNZOGHYEBDQLQ-UHFFFAOYSA-N
XLogP1.55
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.55
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

3-[4-methyl-3-[methyl(pentyl)carbamoyl]phenyl]prop-2-enoic acid
CID 77064761
3-[4-methyl-3-[methyl(pentan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 77064799
(E)-3-[3-[1-(dimethylamino)propan-2-ylcarbamoyl]-4-methylphenyl]prop-2-enoic acid
CID 82940753
3-[3-[cyclopropyl(methyl)carbamoyl]-4-methylphenyl]prop-2-enoic acid
CID 77064879
N-(2-hydroxypropyl)-N,2-dimethyl-5-sulfanylbenzamide
CID 107028262
3-(3-methoxycarbonyl-4-methylphenyl)prop-2-enoic acid
CID 169460774
(E)-3-[3-(3-chloropropanoyl)-4-methylphenyl]prop-2-enoic acid
CID 134621890
3-[4-methyl-3-(3,3,3-trifluoropropylcarbamoyl)phenyl]prop-2-enoic acid
CID 77064719
3-[3-(2-ethoxyethylcarbamoyl)-4-methylphenyl]prop-2-enoic acid
CID 77064809
3-[4-[butyl(methyl)carbamoyl]-3-fluorophenyl]prop-2-enoic acid
CID 76906813
(E)-3-[4-methyl-3-(3-oxopropyl)phenyl]prop-2-enoic acid
CID 134628484
(E)-3-[3-(3,4-dihydroxypyrrolidine-1-carbonyl)-4-methylphenyl]prop-2-enoic acid
CID 106673590

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-hydroxypropyl(methyl)carbamoyl]-4-methylphenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[2-hydroxypropyl(methyl)carbamoyl]-4-methylphenyl]prop-2-enoic acid (CID 77064845) is 3-[3-[2-hydroxypropyl(methyl)carbamoyl]-4-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[2-hydroxypropyl(methyl)carbamoyl]-4-methylphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[2-hydroxypropyl(methyl)carbamoyl]-4-methylphenyl]prop-2-enoic acid is Cc1ccc(C=CC(=O)O)cc1C(=O)N(C)CC(C)O.
What is the InChIKey of 3-[3-[2-hydroxypropyl(methyl)carbamoyl]-4-methylphenyl]prop-2-enoic acid?
The InChIKey is XWNZOGHYEBDQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-10-4-5-12(6-7-14(18)19)8-13(10)15(20)16(3)9-11(2)17/h4-8,11,17H,9H2,1-3H3,(H,18,19).
What are the key properties of 3-[3-[2-hydroxypropyl(methyl)carbamoyl]-4-methylphenyl]prop-2-enoic acid?
3-[3-[2-hydroxypropyl(methyl)carbamoyl]-4-methylphenyl]prop-2-enoic acid has a molecular weight of 277.32 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-hydroxypropyl(methyl)carbamoyl]-4-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 77064845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).