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

C21H23NO5 — CID 4224140

IUPACmethyl 2-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate
SMILESCCCOc1ccc(C=CC(=O)Nc2ccccc2C(=O)OC)cc1OC
InChIInChI=1S/C21H23NO5/c1-4-13-27-18-11-9-15(14-19(18)25-2)10-12-20(23)22-17-8-6-5-7-16(17)21(24)26-3/h5-12,14H,4,13H2,1-3H3,(H,22,23)
InChIKeyILCRXMLRTUSNQC-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.92
Rot. Bonds8

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

methyl 2-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate (PubChem CID 4224140) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is methyl 2-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate
PubChem CID4224140
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Namemethyl 2-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate
SMILESCCCOc1ccc(C=CC(=O)Nc2ccccc2C(=O)OC)cc1OC
InChIInChI=1S/C21H23NO5/c1-4-13-27-18-11-9-15(14-19(18)25-2)10-12-20(23)22-17-8-6-5-7-16(17)21(24)26-3/h5-12,14H,4,13H2,1-3H3,(H,22,23)
InChIKeyILCRXMLRTUSNQC-UHFFFAOYSA-N
XLogP3.92
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 89064883
N-(2-fluorophenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 5127825
2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 67889825
ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 1219697
N-(4-chloro-2,5-dimethoxyphenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 4224141
methyl 2-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 93095175
(E)-N-[2-(difluoromethylsulfonyl)phenyl]-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 55340127
N-(2-ethylphenyl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 3433188
2-[3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoylamino]benzamide
CID 4682883
ethyl 5-chloro-2-methoxy-4-[[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19226877
3-(3-methoxy-4-propoxyphenyl)-N-naphthalen-2-ylprop-2-enamide
CID 3440540
3-(3,4-diethoxyphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 732806

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate?
The IUPAC name of methyl 2-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate (CID 4224140) is methyl 2-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate.
What is the SMILES notation for methyl 2-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate?
The canonical SMILES for methyl 2-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate is CCCOc1ccc(C=CC(=O)Nc2ccccc2C(=O)OC)cc1OC.
What is the InChIKey of methyl 2-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate?
The InChIKey is ILCRXMLRTUSNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5/c1-4-13-27-18-11-9-15(14-19(18)25-2)10-12-20(23)22-17-8-6-5-7-16(17)21(24)26-3/h5-12,14H,4,13H2,1-3H3,(H,22,23).
What are the key properties of methyl 2-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate?
methyl 2-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate has a molecular weight of 369.42 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate is sourced from PubChem (CID 4224140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).