3-(4-hexoxy-3-methoxyphenyl)-N-(4-propan-2-yloxyphenyl)prop-2-enamide

C25H33NO4 — CID 2791081

IUPAC3-(4-hexoxy-3-methoxyphenyl)-N-(4-propan-2-yloxyphenyl)prop-2-enamide
SMILESCCCCCCOc1ccc(C=CC(=O)Nc2ccc(OC(C)C)cc2)cc1OC
InChIInChI=1S/C25H33NO4/c1-5-6-7-8-17-29-23-15-9-20(18-24(23)28-4)10-16-25(27)26-21-11-13-22(14-12-21)30-19(2)3/h9-16,18-19H,5-8,17H2,1-4H3,(H,26,27)
InChIKeyKTVLYYRNLYPKCP-UHFFFAOYSA-N
MW411.54 g/mol
LogP6.09
Rot. Bonds12

About 3-(4-hexoxy-3-methoxyphenyl)-N-(4-propan-2-yloxyphenyl)prop-2-enamide

3-(4-hexoxy-3-methoxyphenyl)-N-(4-propan-2-yloxyphenyl)prop-2-enamide (PubChem CID 2791081) has the molecular formula C25H33NO4 and a molecular weight of 411.54 g/mol. Its IUPAC name is 3-(4-hexoxy-3-methoxyphenyl)-N-(4-propan-2-yloxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-hexoxy-3-methoxyphenyl)-N-(4-propan-2-yloxyphenyl)prop-2-enamide
PubChem CID2791081
Molecular FormulaC25H33NO4
Molecular Weight411.54 g/mol
Exact Mass411.24
IUPAC Name3-(4-hexoxy-3-methoxyphenyl)-N-(4-propan-2-yloxyphenyl)prop-2-enamide
SMILESCCCCCCOc1ccc(C=CC(=O)Nc2ccc(OC(C)C)cc2)cc1OC
InChIInChI=1S/C25H33NO4/c1-5-6-7-8-17-29-23-15-9-20(18-24(23)28-4)10-16-25(27)26-21-11-13-22(14-12-21)30-19(2)3/h9-16,18-19H,5-8,17H2,1-4H3,(H,26,27)
InChIKeyKTVLYYRNLYPKCP-UHFFFAOYSA-N
XLogP6.09
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.54
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-hexoxy-3-methoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 102534554
3-(4-hexoxy-3-methoxyphenyl)-N-phenylprop-2-enamide
CID 3433146
N-(4-butoxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2788614
butyl 4-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19169814
3-(3-methoxy-4-pentoxyphenyl)-N-naphthalen-2-ylprop-2-enamide
CID 4094107
N-(3,5-dimethylphenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 4086044
N-[4-[acetyl(methyl)amino]phenyl]-3-(4-butoxy-3-methoxyphenyl)prop-2-enamide
CID 103598851
(E)-3-(3-methoxy-4-pentoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 19165851
2-ethoxyethyl 4-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19171941
(E)-N-butan-2-yl-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 19172071
N-[3-(2-amino-2-oxoethoxy)-4-methoxyphenyl]-3-(4-butoxy-3-methoxyphenyl)prop-2-enamide
CID 55744196
N-(1,3-benzodioxol-5-yl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 3433192

Frequently Asked Questions

What is the IUPAC name of 3-(4-hexoxy-3-methoxyphenyl)-N-(4-propan-2-yloxyphenyl)prop-2-enamide?
The IUPAC name of 3-(4-hexoxy-3-methoxyphenyl)-N-(4-propan-2-yloxyphenyl)prop-2-enamide (CID 2791081) is 3-(4-hexoxy-3-methoxyphenyl)-N-(4-propan-2-yloxyphenyl)prop-2-enamide.
What is the SMILES notation for 3-(4-hexoxy-3-methoxyphenyl)-N-(4-propan-2-yloxyphenyl)prop-2-enamide?
The canonical SMILES for 3-(4-hexoxy-3-methoxyphenyl)-N-(4-propan-2-yloxyphenyl)prop-2-enamide is CCCCCCOc1ccc(C=CC(=O)Nc2ccc(OC(C)C)cc2)cc1OC.
What is the InChIKey of 3-(4-hexoxy-3-methoxyphenyl)-N-(4-propan-2-yloxyphenyl)prop-2-enamide?
The InChIKey is KTVLYYRNLYPKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO4/c1-5-6-7-8-17-29-23-15-9-20(18-24(23)28-4)10-16-25(27)26-21-11-13-22(14-12-21)30-19(2)3/h9-16,18-19H,5-8,17H2,1-4H3,(H,26,27).
What are the key properties of 3-(4-hexoxy-3-methoxyphenyl)-N-(4-propan-2-yloxyphenyl)prop-2-enamide?
3-(4-hexoxy-3-methoxyphenyl)-N-(4-propan-2-yloxyphenyl)prop-2-enamide has a molecular weight of 411.54 g/mol, XLogP of 6.09, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hexoxy-3-methoxyphenyl)-N-(4-propan-2-yloxyphenyl)prop-2-enamide is sourced from PubChem (CID 2791081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).