methyl N-[[(E)-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]carbamate

C21H24N2O7 — CID 46886446

IUPACmethyl N-[[(E)-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]carbamate
SMILESCOC(=O)NNC(=O)/C(=C/c1ccc(OC)cc1)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C21H24N2O7/c1-26-15-8-6-13(7-9-15)10-16(20(24)22-23-21(25)30-5)14-11-17(27-2)19(29-4)18(12-14)28-3/h6-12H,1-5H3,(H,22,24)(H,23,25)/b16-10+
InChIKeyPFZHRFBPQGYQCE-MHWRWJLKSA-N
MW416.43 g/mol
LogP2.65
Rot. Bonds7

About methyl N-[[(E)-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]carbamate

methyl N-[[(E)-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]carbamate (PubChem CID 46886446) has the molecular formula C21H24N2O7 and a molecular weight of 416.43 g/mol. Its IUPAC name is methyl N-[[(E)-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]carbamate.

Molecular Properties

Compound Namemethyl N-[[(E)-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]carbamate
PubChem CID46886446
Molecular FormulaC21H24N2O7
Molecular Weight416.43 g/mol
Exact Mass416.16
IUPAC Namemethyl N-[[(E)-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]carbamate
SMILESCOC(=O)NNC(=O)/C(=C/c1ccc(OC)cc1)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C21H24N2O7/c1-26-15-8-6-13(7-9-15)10-16(20(24)22-23-21(25)30-5)14-11-17(27-2)19(29-4)18(12-14)28-3/h6-12H,1-5H3,(H,22,24)(H,23,25)/b16-10+
InChIKeyPFZHRFBPQGYQCE-MHWRWJLKSA-N
XLogP2.65
TPSA104.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[(E)-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]carbamate?
The IUPAC name of methyl N-[[(E)-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]carbamate (CID 46886446) is methyl N-[[(E)-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]carbamate.
What is the SMILES notation for methyl N-[[(E)-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]carbamate?
The canonical SMILES for methyl N-[[(E)-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]carbamate is COC(=O)NNC(=O)/C(=C/c1ccc(OC)cc1)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of methyl N-[[(E)-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]carbamate?
The InChIKey is PFZHRFBPQGYQCE-MHWRWJLKSA-N. The full InChI is InChI=1S/C21H24N2O7/c1-26-15-8-6-13(7-9-15)10-16(20(24)22-23-21(25)30-5)14-11-17(27-2)19(29-4)18(12-14)28-3/h6-12H,1-5H3,(H,22,24)(H,23,25)/b16-10+.
What are the key properties of methyl N-[[(E)-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]carbamate?
methyl N-[[(E)-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]carbamate has a molecular weight of 416.43 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[(E)-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]carbamate is sourced from PubChem (CID 46886446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).