propyl 4-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate

C23H27NO5 — CID 3440541

IUPACpropyl 4-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)C=Cc2ccc(OCCC)c(OC)c2)cc1
InChIInChI=1S/C23H27NO5/c1-4-14-28-20-12-6-17(16-21(20)27-3)7-13-22(25)24-19-10-8-18(9-11-19)23(26)29-15-5-2/h6-13,16H,4-5,14-15H2,1-3H3,(H,24,25)
InChIKeyCPFLUYAPJAOQOL-UHFFFAOYSA-N
MW397.47 g/mol
LogP4.70
Rot. Bonds10

About propyl 4-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate

propyl 4-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate (PubChem CID 3440541) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is propyl 4-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate.

Molecular Properties

Compound Namepropyl 4-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate
PubChem CID3440541
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Namepropyl 4-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)C=Cc2ccc(OCCC)c(OC)c2)cc1
InChIInChI=1S/C23H27NO5/c1-4-14-28-20-12-6-17(16-21(20)27-3)7-13-22(25)24-19-10-8-18(9-11-19)23(26)29-15-5-2/h6-13,16H,4-5,14-15H2,1-3H3,(H,24,25)
InChIKeyCPFLUYAPJAOQOL-UHFFFAOYSA-N
XLogP4.70
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze propyl 4-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate with MolForge

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Related Compounds

butyl 4-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19169814
propyl 4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoylamino]benzoate
CID 3278216
butyl 4-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 2165276
2-ethoxyethyl 4-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19171941
propyl 3-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]benzoate
CID 3431507
(E)-3-(3-methoxy-4-propoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 39953593
pentyl 4-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19236800
hexyl 4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoylamino]benzoate
CID 3492444
N-cyclopentyl-4-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzamide
CID 55896123
N-cyclopentyl-4-[[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]benzamide
CID 98873929
pentyl 4-[[(E)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]benzoate
CID 19191864
4-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]benzamide
CID 719545

Frequently Asked Questions

What is the IUPAC name of propyl 4-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate?
The IUPAC name of propyl 4-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate (CID 3440541) is propyl 4-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate.
What is the SMILES notation for propyl 4-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate?
The canonical SMILES for propyl 4-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate is CCCOC(=O)c1ccc(NC(=O)C=Cc2ccc(OCCC)c(OC)c2)cc1.
What is the InChIKey of propyl 4-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate?
The InChIKey is CPFLUYAPJAOQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5/c1-4-14-28-20-12-6-17(16-21(20)27-3)7-13-22(25)24-19-10-8-18(9-11-19)23(26)29-15-5-2/h6-13,16H,4-5,14-15H2,1-3H3,(H,24,25).
What are the key properties of propyl 4-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate?
propyl 4-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate has a molecular weight of 397.47 g/mol, XLogP of 4.70, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate is sourced from PubChem (CID 3440541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).