1-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]propan-2-yl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

C27H33NO9 — CID 6020428

IUPAC1-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]propan-2-yl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)NCC(C)OC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C27H33NO9/c1-17(37-25(30)11-9-19-14-22(33-4)27(36-7)23(15-19)34-5)16-28-24(29)10-8-18-12-20(31-2)26(35-6)21(13-18)32-3/h8-15,17H,16H2,1-7H3,(H,28,29)/b10-8+,11-9+
InChIKeyDYQMYRBYQRDVLF-GFULKKFKSA-N
MW515.56 g/mol
LogP3.51
Rot. Bonds13

About 1-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]propan-2-yl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

1-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]propan-2-yl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 6020428) has the molecular formula C27H33NO9 and a molecular weight of 515.56 g/mol. Its IUPAC name is 1-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]propan-2-yl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name1-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]propan-2-yl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
PubChem CID6020428
Molecular FormulaC27H33NO9
Molecular Weight515.56 g/mol
Exact Mass515.22
IUPAC Name1-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]propan-2-yl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)NCC(C)OC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C27H33NO9/c1-17(37-25(30)11-9-19-14-22(33-4)27(36-7)23(15-19)34-5)16-28-24(29)10-8-18-12-20(31-2)26(35-6)21(13-18)32-3/h8-15,17H,16H2,1-7H3,(H,28,29)/b10-8+,11-9+
InChIKeyDYQMYRBYQRDVLF-GFULKKFKSA-N
XLogP3.51
TPSA110.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.56
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(2-methylpropyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 7762009
[(1S)-2-[[(E)-3-phenylprop-2-enoyl]amino]-1-(3,4,5-trimethoxyphenyl)ethyl] (E)-3-phenylprop-2-enoate
CID 138523251
[(1R)-2-(3-phenylprop-2-enoylamino)-1-(3,4,5-trimethoxyphenyl)ethyl] 3-phenylprop-2-enoate
CID 130362689
N-(cyanomethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 3488907
[(2S)-1-amino-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 7795100
(E)-N-[(2S)-2-methoxy-2-(4-methoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 11223344
(E)-N-[(2R)-2-(4-hydroxyphenyl)-2-methoxyethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 11165109
(E)-N-(1-hydroxypropan-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 5355806
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 7795048
(E)-N-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 95983427
N-decyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 75211078
(E)-N-but-3-ynyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 90537887

Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]propan-2-yl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The IUPAC name of 1-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]propan-2-yl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (CID 6020428) is 1-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]propan-2-yl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for 1-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]propan-2-yl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The canonical SMILES for 1-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]propan-2-yl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)NCC(C)OC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC.
What is the InChIKey of 1-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]propan-2-yl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The InChIKey is DYQMYRBYQRDVLF-GFULKKFKSA-N. The full InChI is InChI=1S/C27H33NO9/c1-17(37-25(30)11-9-19-14-22(33-4)27(36-7)23(15-19)34-5)16-28-24(29)10-8-18-12-20(31-2)26(35-6)21(13-18)32-3/h8-15,17H,16H2,1-7H3,(H,28,29)/b10-8+,11-9+.
What are the key properties of 1-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]propan-2-yl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
1-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]propan-2-yl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 515.56 g/mol, XLogP of 3.51, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]propan-2-yl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 6020428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).