(E)-3-(4-butoxy-3-chlorophenyl)-N-hydroxyprop-2-enamide

C13H16ClNO3 — CID 125487478

IUPAC(E)-3-(4-butoxy-3-chlorophenyl)-N-hydroxyprop-2-enamide
SMILESCCCCOc1ccc(/C=C/C(=O)NO)cc1Cl
InChIInChI=1S/C13H16ClNO3/c1-2-3-8-18-12-6-4-10(9-11(12)14)5-7-13(16)15-17/h4-7,9,17H,2-3,8H2,1H3,(H,15,16)/b7-5+
InChIKeyVZQHAOFXFCYXMI-FNORWQNLSA-N
MW269.73 g/mol
LogP3.04
Rot. Bonds6

About (E)-3-(4-butoxy-3-chlorophenyl)-N-hydroxyprop-2-enamide

(E)-3-(4-butoxy-3-chlorophenyl)-N-hydroxyprop-2-enamide (PubChem CID 125487478) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is (E)-3-(4-butoxy-3-chlorophenyl)-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-butoxy-3-chlorophenyl)-N-hydroxyprop-2-enamide
PubChem CID125487478
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name(E)-3-(4-butoxy-3-chlorophenyl)-N-hydroxyprop-2-enamide
SMILESCCCCOc1ccc(/C=C/C(=O)NO)cc1Cl
InChIInChI=1S/C13H16ClNO3/c1-2-3-8-18-12-6-4-10(9-11(12)14)5-7-13(16)15-17/h4-7,9,17H,2-3,8H2,1H3,(H,15,16)/b7-5+
InChIKeyVZQHAOFXFCYXMI-FNORWQNLSA-N
XLogP3.04
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3-chloro-4-pentoxyphenyl)-N-hydroxyprop-2-enamide
CID 125487424
(E)-N-hydroxy-3-(3-methyl-4-propoxyphenyl)prop-2-enamide
CID 6433962
(E)-3-[3-chloro-4-(4-methoxybutoxy)phenyl]prop-2-enoic acid
CID 104648161
3-(3-chloro-4-ethoxyphenyl)prop-2-enoyl chloride
CID 131846945
(E)-3-(4-butoxy-3-methoxyphenyl)-N-propylprop-2-enamide
CID 52892563
3-[3-chloro-4-[3-(ethylamino)-3-oxopropoxy]phenyl]prop-2-enoic acid
CID 76939813
(E)-3-[3-chloro-4-(2-propylsulfonylethoxy)phenyl]prop-2-enoic acid
CID 106726654
(E)-3-(3-bromo-4-pentoxyphenyl)prop-2-enoic acid
CID 20986627
(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl chloride
CID 21322652
2-[[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]amino]acetic acid
CID 102535095
3-(4-butoxyphenyl)-N-(2,4-dichlorophenyl)prop-2-enamide
CID 4088773
(Z)-3-(3-amino-4-butoxyphenyl)prop-2-enoic acid
CID 82152619

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-butoxy-3-chlorophenyl)-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-(4-butoxy-3-chlorophenyl)-N-hydroxyprop-2-enamide (CID 125487478) is (E)-3-(4-butoxy-3-chlorophenyl)-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-(4-butoxy-3-chlorophenyl)-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-(4-butoxy-3-chlorophenyl)-N-hydroxyprop-2-enamide is CCCCOc1ccc(/C=C/C(=O)NO)cc1Cl.
What is the InChIKey of (E)-3-(4-butoxy-3-chlorophenyl)-N-hydroxyprop-2-enamide?
The InChIKey is VZQHAOFXFCYXMI-FNORWQNLSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-2-3-8-18-12-6-4-10(9-11(12)14)5-7-13(16)15-17/h4-7,9,17H,2-3,8H2,1H3,(H,15,16)/b7-5+.
What are the key properties of (E)-3-(4-butoxy-3-chlorophenyl)-N-hydroxyprop-2-enamide?
(E)-3-(4-butoxy-3-chlorophenyl)-N-hydroxyprop-2-enamide has a molecular weight of 269.73 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-butoxy-3-chlorophenyl)-N-hydroxyprop-2-enamide is sourced from PubChem (CID 125487478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).