2-[2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]ethoxy]ethyl (E)-3-(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)prop-2-enoate

C32H33NO9 — CID 53319424

IUPAC2-[2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]ethoxy]ethyl (E)-3-(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)NCCOCCOC(=O)/C=C/c2c(C)oc3c(C)c4oc(=O)cc(C)c4cc23)cc1OC
InChIInChI=1S/C32H33NO9/c1-19-16-30(36)42-31-20(2)32-25(18-24(19)31)23(21(3)41-32)8-11-29(35)40-15-14-39-13-12-33-28(34)10-7-22-6-9-26(37-4)27(17-22)38-5/h6-11,16-18H,12-15H2,1-5H3,(H,33,34)/b10-7+,11-8+
InChIKeyITOXWFKCFINPJM-AMMQDNIMSA-N
MW575.61 g/mol
LogP4.88
Rot. Bonds12

About 2-[2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]ethoxy]ethyl (E)-3-(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)prop-2-enoate

2-[2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]ethoxy]ethyl (E)-3-(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)prop-2-enoate (PubChem CID 53319424) has the molecular formula C32H33NO9 and a molecular weight of 575.61 g/mol. Its IUPAC name is 2-[2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]ethoxy]ethyl (E)-3-(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)prop-2-enoate.

Molecular Properties

Compound Name2-[2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]ethoxy]ethyl (E)-3-(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)prop-2-enoate
PubChem CID53319424
Molecular FormulaC32H33NO9
Molecular Weight575.61 g/mol
Exact Mass575.22
IUPAC Name2-[2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]ethoxy]ethyl (E)-3-(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)NCCOCCOC(=O)/C=C/c2c(C)oc3c(C)c4oc(=O)cc(C)c4cc23)cc1OC
InChIInChI=1S/C32H33NO9/c1-19-16-30(36)42-31-20(2)32-25(18-24(19)31)23(21(3)41-32)8-11-29(35)40-15-14-39-13-12-33-28(34)10-7-22-6-9-26(37-4)27(17-22)38-5/h6-11,16-18H,12-15H2,1-5H3,(H,33,34)/b10-7+,11-8+
InChIKeyITOXWFKCFINPJM-AMMQDNIMSA-N
XLogP4.88
TPSA126.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.61
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]ethoxy]ethyl (E)-3-(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)prop-2-enoate with MolForge

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Related Compounds

2-[2-(methylamino)ethoxy]ethyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 155475590
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3365657
(Z)-3-(3,4-dimethoxyphenyl)-N-[3-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 92928565
3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethylphenyl)ethyl]prop-2-enamide
CID 123868458
3-(3,4-dimethoxyphenyl)-N-[2-(2-methoxyphenoxy)ethyl]prop-2-enamide
CID 5217365
3-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)prop-2-enamide
CID 2932857
3-(3,4-dimethoxyphenyl)-N-pentylprop-2-enamide
CID 3544026
2-[5-[2-[2-[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]oxyethoxy]ethylcarbamoyl]-2,3-bis(carboxymethyl)phenyl]acetic acid
CID 159961831
(E)-3-(3,4-dimethoxyphenyl)-N-[2-(4-propan-2-yloxyphenyl)ethyl]prop-2-enamide
CID 33162225
3-(3,4-dimethoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 74852248
(4-methyl-2-oxochromen-7-yl) (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 19172103
(E)-3-(3,4-dimethoxyphenyl)-N-[2-(furan-3-yl)ethyl]prop-2-enamide
CID 90558341

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]ethoxy]ethyl (E)-3-(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)prop-2-enoate?
The IUPAC name of 2-[2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]ethoxy]ethyl (E)-3-(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)prop-2-enoate (CID 53319424) is 2-[2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]ethoxy]ethyl (E)-3-(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)prop-2-enoate.
What is the SMILES notation for 2-[2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]ethoxy]ethyl (E)-3-(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)prop-2-enoate?
The canonical SMILES for 2-[2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]ethoxy]ethyl (E)-3-(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)prop-2-enoate is COc1ccc(/C=C/C(=O)NCCOCCOC(=O)/C=C/c2c(C)oc3c(C)c4oc(=O)cc(C)c4cc23)cc1OC.
What is the InChIKey of 2-[2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]ethoxy]ethyl (E)-3-(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)prop-2-enoate?
The InChIKey is ITOXWFKCFINPJM-AMMQDNIMSA-N. The full InChI is InChI=1S/C32H33NO9/c1-19-16-30(36)42-31-20(2)32-25(18-24(19)31)23(21(3)41-32)8-11-29(35)40-15-14-39-13-12-33-28(34)10-7-22-6-9-26(37-4)27(17-22)38-5/h6-11,16-18H,12-15H2,1-5H3,(H,33,34)/b10-7+,11-8+.
What are the key properties of 2-[2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]ethoxy]ethyl (E)-3-(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)prop-2-enoate?
2-[2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]ethoxy]ethyl (E)-3-(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)prop-2-enoate has a molecular weight of 575.61 g/mol, XLogP of 4.88, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]ethoxy]ethyl (E)-3-(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)prop-2-enoate is sourced from PubChem (CID 53319424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).