(E)-3-[4-[1-hydroxypropan-2-yl(methyl)carbamoyl]phenyl]prop-2-enoic acid

C14H17NO4 — CID 104553923

IUPAC(E)-3-[4-[1-hydroxypropan-2-yl(methyl)carbamoyl]phenyl]prop-2-enoic acid
SMILESCC(CO)N(C)C(=O)c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C14H17NO4/c1-10(9-16)15(2)14(19)12-6-3-11(4-7-12)5-8-13(17)18/h3-8,10,16H,9H2,1-2H3,(H,17,18)/b8-5+
InChIKeyCNQJGIALZSYDGX-VMPITWQZSA-N
MW263.29 g/mol
LogP1.24
Rot. Bonds5

About (E)-3-[4-[1-hydroxypropan-2-yl(methyl)carbamoyl]phenyl]prop-2-enoic acid

(E)-3-[4-[1-hydroxypropan-2-yl(methyl)carbamoyl]phenyl]prop-2-enoic acid (PubChem CID 104553923) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is (E)-3-[4-[1-hydroxypropan-2-yl(methyl)carbamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[1-hydroxypropan-2-yl(methyl)carbamoyl]phenyl]prop-2-enoic acid
PubChem CID104553923
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name(E)-3-[4-[1-hydroxypropan-2-yl(methyl)carbamoyl]phenyl]prop-2-enoic acid
SMILESCC(CO)N(C)C(=O)c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C14H17NO4/c1-10(9-16)15(2)14(19)12-6-3-11(4-7-12)5-8-13(17)18/h3-8,10,16H,9H2,1-2H3,(H,17,18)/b8-5+
InChIKeyCNQJGIALZSYDGX-VMPITWQZSA-N
XLogP1.24
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.24
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-[4-[methyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 94231065
3-[4-[methyl(propyl)carbamoyl]phenyl]prop-2-enoic acid
CID 54971533
N-(1-hydroxypropan-2-yl)-4-iodo-N-methylbenzamide
CID 115765134
4-chloro-N-(1-hydroxypropan-2-yl)-N-methylbenzamide
CID 115765131
N-(1-hydroxypropan-2-yl)-N-methyl-4-sulfanylbenzamide
CID 107034868
3-[4-[2-methylpropyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 76912119
3-[4-[ethyl(1-methoxypropan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 76912754
(E)-3-[4-[(2-amino-2-oxoethyl)-methylcarbamoyl]phenyl]prop-2-enoic acid
CID 109375129
(E)-3-[4-[butan-2-yl(methyl)amino]phenyl]prop-2-enoic acid
CID 43273166
(E)-3-(4-propanoylphenyl)prop-2-enoic acid
CID 18348058
3-[4-(2-methylpropanoyl)phenyl]prop-2-enoic acid
CID 169460788
(E)-3-[4-(ethylcarbamoyl)phenyl]prop-2-enoic acid
CID 22113252

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[1-hydroxypropan-2-yl(methyl)carbamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[1-hydroxypropan-2-yl(methyl)carbamoyl]phenyl]prop-2-enoic acid (CID 104553923) is (E)-3-[4-[1-hydroxypropan-2-yl(methyl)carbamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[1-hydroxypropan-2-yl(methyl)carbamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[1-hydroxypropan-2-yl(methyl)carbamoyl]phenyl]prop-2-enoic acid is CC(CO)N(C)C(=O)c1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[1-hydroxypropan-2-yl(methyl)carbamoyl]phenyl]prop-2-enoic acid?
The InChIKey is CNQJGIALZSYDGX-VMPITWQZSA-N. The full InChI is InChI=1S/C14H17NO4/c1-10(9-16)15(2)14(19)12-6-3-11(4-7-12)5-8-13(17)18/h3-8,10,16H,9H2,1-2H3,(H,17,18)/b8-5+.
What are the key properties of (E)-3-[4-[1-hydroxypropan-2-yl(methyl)carbamoyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[1-hydroxypropan-2-yl(methyl)carbamoyl]phenyl]prop-2-enoic acid has a molecular weight of 263.29 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[1-hydroxypropan-2-yl(methyl)carbamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 104553923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).