propan-2-yl 4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoate

C22H25NO6 — CID 3344409

IUPACpropan-2-yl 4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoate
SMILESCOc1cc(C=CC(=O)Nc2ccc(C(=O)OC(C)C)cc2)cc(OC)c1OC
InChIInChI=1S/C22H25NO6/c1-14(2)29-22(25)16-7-9-17(10-8-16)23-20(24)11-6-15-12-18(26-3)21(28-5)19(13-15)27-4/h6-14H,1-5H3,(H,23,24)
InChIKeySEXUTAOGSARNAW-UHFFFAOYSA-N
MW399.44 g/mol
LogP3.93
Rot. Bonds8

About propan-2-yl 4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoate

propan-2-yl 4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoate (PubChem CID 3344409) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is propan-2-yl 4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoate
PubChem CID3344409
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Namepropan-2-yl 4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoate
SMILESCOc1cc(C=CC(=O)Nc2ccc(C(=O)OC(C)C)cc2)cc(OC)c1OC
InChIInChI=1S/C22H25NO6/c1-14(2)29-22(25)16-7-9-17(10-8-16)23-20(24)11-6-15-12-18(26-3)21(28-5)19(13-15)27-4/h6-14H,1-5H3,(H,23,24)
InChIKeySEXUTAOGSARNAW-UHFFFAOYSA-N
XLogP3.93
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,4,5-trimethoxyphenyl)-N-[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359711
N-(4-propan-2-ylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 3338109
(E)-N-(4-acetamidophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 6212261
N-(4-iodophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 4549362
N,3-bis(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 78566887
N-(4-phenylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 78569110
(E)-N-pyridin-4-yl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 807639
(E)-3-(3-amino-4-methoxyphenyl)-N-[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359458
ethyl 4-[3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoylamino]benzoate
CID 4682748
(E)-3-(3-hydroxyphenyl)-N-[4-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135360057
methyl 3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoate
CID 3338274
4-[[(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzamide
CID 8885090

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoate?
The IUPAC name of propan-2-yl 4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoate (CID 3344409) is propan-2-yl 4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoate.
What is the SMILES notation for propan-2-yl 4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoate?
The canonical SMILES for propan-2-yl 4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoate is COc1cc(C=CC(=O)Nc2ccc(C(=O)OC(C)C)cc2)cc(OC)c1OC.
What is the InChIKey of propan-2-yl 4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoate?
The InChIKey is SEXUTAOGSARNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO6/c1-14(2)29-22(25)16-7-9-17(10-8-16)23-20(24)11-6-15-12-18(26-3)21(28-5)19(13-15)27-4/h6-14H,1-5H3,(H,23,24).
What are the key properties of propan-2-yl 4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoate?
propan-2-yl 4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoate has a molecular weight of 399.44 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoate is sourced from PubChem (CID 3344409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).