(E)-4-(3-carbamoyl-5-methoxyphenoxy)but-2-enoic acid

C12H13NO5 — CID 103566258

IUPAC(E)-4-(3-carbamoyl-5-methoxyphenoxy)but-2-enoic acid
SMILESCOc1cc(OC/C=C/C(=O)O)cc(C(N)=O)c1
InChIInChI=1S/C12H13NO5/c1-17-9-5-8(12(13)16)6-10(7-9)18-4-2-3-11(14)15/h2-3,5-7H,4H2,1H3,(H2,13,16)(H,14,15)/b3-2+
InChIKeyFSOIDYZMRXSWEK-NSCUHMNNSA-N
MW251.24 g/mol
LogP0.81
Rot. Bonds6

About (E)-4-(3-carbamoyl-5-methoxyphenoxy)but-2-enoic acid

(E)-4-(3-carbamoyl-5-methoxyphenoxy)but-2-enoic acid (PubChem CID 103566258) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is (E)-4-(3-carbamoyl-5-methoxyphenoxy)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(3-carbamoyl-5-methoxyphenoxy)but-2-enoic acid
PubChem CID103566258
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name(E)-4-(3-carbamoyl-5-methoxyphenoxy)but-2-enoic acid
SMILESCOc1cc(OC/C=C/C(=O)O)cc(C(N)=O)c1
InChIInChI=1S/C12H13NO5/c1-17-9-5-8(12(13)16)6-10(7-9)18-4-2-3-11(14)15/h2-3,5-7H,4H2,1H3,(H2,13,16)(H,14,15)/b3-2+
InChIKeyFSOIDYZMRXSWEK-NSCUHMNNSA-N
XLogP0.81
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-5-(3-methoxy-2-oxopropoxy)benzamide
CID 107508253
4-(3,5-difluorophenoxy)but-2-enoic acid
CID 76949345
(E)-4-(3-ethoxyphenoxy)but-2-enoic acid
CID 62341931
(E)-4-(2-methoxyphenoxy)but-2-enoic acid
CID 62342886
(E)-4-[3-(dimethylamino)phenoxy]but-2-enoic acid
CID 62343701
1,3,5-trimethoxybenzene;urea
CID 174919725
5-(3-carbamoyl-5-methoxyphenoxy)pyridine-2-carboxylic acid
CID 103566619
(E)-3-(3,5-dimethoxyphenyl)prop-2-enoic acid;ethane
CID 142856131
(E)-3-(3,5-dimethoxyphenyl)prop-2-enoic acid;methane
CID 134814304
4-(3-cyanophenoxy)but-2-enoic acid
CID 76940598
3,5-di(pentadecoxy)benzamide
CID 69275649
ethyl 4-(4-methoxyphenoxy)but-2-enoate
CID 71364668

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-carbamoyl-5-methoxyphenoxy)but-2-enoic acid?
The IUPAC name of (E)-4-(3-carbamoyl-5-methoxyphenoxy)but-2-enoic acid (CID 103566258) is (E)-4-(3-carbamoyl-5-methoxyphenoxy)but-2-enoic acid.
What is the SMILES notation for (E)-4-(3-carbamoyl-5-methoxyphenoxy)but-2-enoic acid?
The canonical SMILES for (E)-4-(3-carbamoyl-5-methoxyphenoxy)but-2-enoic acid is COc1cc(OC/C=C/C(=O)O)cc(C(N)=O)c1.
What is the InChIKey of (E)-4-(3-carbamoyl-5-methoxyphenoxy)but-2-enoic acid?
The InChIKey is FSOIDYZMRXSWEK-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H13NO5/c1-17-9-5-8(12(13)16)6-10(7-9)18-4-2-3-11(14)15/h2-3,5-7H,4H2,1H3,(H2,13,16)(H,14,15)/b3-2+.
What are the key properties of (E)-4-(3-carbamoyl-5-methoxyphenoxy)but-2-enoic acid?
(E)-4-(3-carbamoyl-5-methoxyphenoxy)but-2-enoic acid has a molecular weight of 251.24 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-carbamoyl-5-methoxyphenoxy)but-2-enoic acid is sourced from PubChem (CID 103566258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).