(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-pentan-2-ylprop-2-enamide

C18H26ClNO3 — CID 42982723

IUPAC(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-pentan-2-ylprop-2-enamide
SMILESCCCC(C)NC(=O)/C=C/c1cc(Cl)c(OC(C)C)c(OC)c1
InChIInChI=1S/C18H26ClNO3/c1-6-7-13(4)20-17(21)9-8-14-10-15(19)18(23-12(2)3)16(11-14)22-5/h8-13H,6-7H2,1-5H3,(H,20,21)/b9-8+
InChIKeyNJFBGUMSFRNDMX-CMDGGOBGSA-N
MW339.86 g/mol
LogP4.45
Rot. Bonds8

About (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-pentan-2-ylprop-2-enamide

(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-pentan-2-ylprop-2-enamide (PubChem CID 42982723) has the molecular formula C18H26ClNO3 and a molecular weight of 339.86 g/mol. Its IUPAC name is (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-pentan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-pentan-2-ylprop-2-enamide
PubChem CID42982723
Molecular FormulaC18H26ClNO3
Molecular Weight339.86 g/mol
Exact Mass339.16
IUPAC Name(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-pentan-2-ylprop-2-enamide
SMILESCCCC(C)NC(=O)/C=C/c1cc(Cl)c(OC(C)C)c(OC)c1
InChIInChI=1S/C18H26ClNO3/c1-6-7-13(4)20-17(21)9-8-14-10-15(19)18(23-12(2)3)16(11-14)22-5/h8-13H,6-7H2,1-5H3,(H,20,21)/b9-8+
InChIKeyNJFBGUMSFRNDMX-CMDGGOBGSA-N
XLogP4.45
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.86
LogP ≤ 54.45
H-Bond Donors ≤ 51
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-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-pentan-3-ylprop-2-enamide
CID 24680923
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-pentan-2-ylprop-2-enamide
CID 42979719
(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-pentylprop-2-enamide
CID 31482682
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7804778
3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4824259
(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 26709773
(E)-N-(1-hydroxypropan-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 5355806
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7804773
4-[[(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzamide
CID 8885090
(E)-N-(3-acetamido-2-methylphenyl)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 24673578
(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-(2,4-difluorophenyl)prop-2-enamide
CID 26359994
(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]prop-2-enamide
CID 39587016

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-pentan-2-ylprop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-pentan-2-ylprop-2-enamide (CID 42982723) is (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-pentan-2-ylprop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-pentan-2-ylprop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-pentan-2-ylprop-2-enamide is CCCC(C)NC(=O)/C=C/c1cc(Cl)c(OC(C)C)c(OC)c1.
What is the InChIKey of (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-pentan-2-ylprop-2-enamide?
The InChIKey is NJFBGUMSFRNDMX-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H26ClNO3/c1-6-7-13(4)20-17(21)9-8-14-10-15(19)18(23-12(2)3)16(11-14)22-5/h8-13H,6-7H2,1-5H3,(H,20,21)/b9-8+.
What are the key properties of (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-pentan-2-ylprop-2-enamide?
(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-pentan-2-ylprop-2-enamide has a molecular weight of 339.86 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-pentan-2-ylprop-2-enamide is sourced from PubChem (CID 42982723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).