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

C27H27NO5 — CID 3278216

IUPACpropyl 4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoylamino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)C=Cc2ccc(OCc3ccccc3)c(OC)c2)cc1
InChIInChI=1S/C27H27NO5/c1-3-17-32-27(30)22-11-13-23(14-12-22)28-26(29)16-10-20-9-15-24(25(18-20)31-2)33-19-21-7-5-4-6-8-21/h4-16,18H,3,17,19H2,1-2H3,(H,28,29)
InChIKeyNIYKVKYZWVNRRD-UHFFFAOYSA-N
MW445.52 g/mol
LogP5.49
Rot. Bonds10

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

propyl 4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoylamino]benzoate (PubChem CID 3278216) has the molecular formula C27H27NO5 and a molecular weight of 445.52 g/mol. Its IUPAC name is propyl 4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoylamino]benzoate.

Molecular Properties

Compound Namepropyl 4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoylamino]benzoate
PubChem CID3278216
Molecular FormulaC27H27NO5
Molecular Weight445.52 g/mol
Exact Mass445.19
IUPAC Namepropyl 4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoylamino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)C=Cc2ccc(OCc3ccccc3)c(OC)c2)cc1
InChIInChI=1S/C27H27NO5/c1-3-17-32-27(30)22-11-13-23(14-12-22)28-26(29)16-10-20-9-15-24(25(18-20)31-2)33-19-21-7-5-4-6-8-21/h4-16,18H,3,17,19H2,1-2H3,(H,28,29)
InChIKeyNIYKVKYZWVNRRD-UHFFFAOYSA-N
XLogP5.49
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 55.49
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-phenylmethoxyphenyl)prop-2-enoylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

hexyl 4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoylamino]benzoate
CID 3492444
propyl 4-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate
CID 3440541
(E)-N-(4-ethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188948
butyl 4-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19169814
butyl 4-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 2165276
(E)-N-[4-(dimethylamino)phenyl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1190683
pentyl 4-[[(E)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]benzoate
CID 19191864
propyl 3-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]benzoate
CID 3431507
2-ethoxyethyl 4-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19171941
3-(4-hexoxy-3-methoxyphenyl)-N-phenylprop-2-enamide
CID 3433146
N-(4-acetamidophenyl)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 3454977
3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(4-phenylmethoxyphenyl)prop-2-enamide
CID 4132325

Frequently Asked Questions

What is the IUPAC name of propyl 4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoylamino]benzoate?
The IUPAC name of propyl 4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoylamino]benzoate (CID 3278216) is propyl 4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoylamino]benzoate.
What is the SMILES notation for propyl 4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoylamino]benzoate?
The canonical SMILES for propyl 4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoylamino]benzoate is CCCOC(=O)c1ccc(NC(=O)C=Cc2ccc(OCc3ccccc3)c(OC)c2)cc1.
What is the InChIKey of propyl 4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoylamino]benzoate?
The InChIKey is NIYKVKYZWVNRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO5/c1-3-17-32-27(30)22-11-13-23(14-12-22)28-26(29)16-10-20-9-15-24(25(18-20)31-2)33-19-21-7-5-4-6-8-21/h4-16,18H,3,17,19H2,1-2H3,(H,28,29).
What are the key properties of propyl 4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoylamino]benzoate?
propyl 4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoylamino]benzoate has a molecular weight of 445.52 g/mol, XLogP of 5.49, 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-phenylmethoxyphenyl)prop-2-enoylamino]benzoate is sourced from PubChem (CID 3278216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).