[3-[[methyl-[7-[(3E)-4-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]chromen-7-yl]oxyheptyl]amino]methyl]phenyl] N-methylcarbamate

C36H44N2O8 — CID 11763573

IUPAC[3-[[methyl-[7-[(3E)-4-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]chromen-7-yl]oxyheptyl]amino]methyl]phenyl] N-methylcarbamate
SMILESCNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc3c(c2)OC/C(=C\c2cc(OC)c(OC)c(OC)c2)C3=O)c1
InChIInChI=1S/C36H44N2O8/c1-37-36(40)46-29-13-11-12-25(19-29)23-38(2)16-9-7-6-8-10-17-44-28-14-15-30-31(22-28)45-24-27(34(30)39)18-26-20-32(41-3)35(43-5)33(21-26)42-4/h11-15,18-22H,6-10,16-17,23-24H2,1-5H3,(H,37,40)/b27-18+
InChIKeyVPPSWJWBTQDKEJ-OVVQPSECSA-N
MW632.75 g/mol
LogP6.55
Rot. Bonds16

About [3-[[methyl-[7-[(3E)-4-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]chromen-7-yl]oxyheptyl]amino]methyl]phenyl] N-methylcarbamate

[3-[[methyl-[7-[(3E)-4-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]chromen-7-yl]oxyheptyl]amino]methyl]phenyl] N-methylcarbamate (PubChem CID 11763573) has the molecular formula C36H44N2O8 and a molecular weight of 632.75 g/mol. Its IUPAC name is [3-[[methyl-[7-[(3E)-4-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]chromen-7-yl]oxyheptyl]amino]methyl]phenyl] N-methylcarbamate.

Molecular Properties

Compound Name[3-[[methyl-[7-[(3E)-4-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]chromen-7-yl]oxyheptyl]amino]methyl]phenyl] N-methylcarbamate
PubChem CID11763573
Molecular FormulaC36H44N2O8
Molecular Weight632.75 g/mol
Exact Mass632.31
IUPAC Name[3-[[methyl-[7-[(3E)-4-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]chromen-7-yl]oxyheptyl]amino]methyl]phenyl] N-methylcarbamate
SMILESCNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc3c(c2)OC/C(=C\c2cc(OC)c(OC)c(OC)c2)C3=O)c1
InChIInChI=1S/C36H44N2O8/c1-37-36(40)46-29-13-11-12-25(19-29)23-38(2)16-9-7-6-8-10-17-44-28-14-15-30-31(22-28)45-24-27(34(30)39)18-26-20-32(41-3)35(43-5)33(21-26)42-4/h11-15,18-22H,6-10,16-17,23-24H2,1-5H3,(H,37,40)/b27-18+
InChIKeyVPPSWJWBTQDKEJ-OVVQPSECSA-N
XLogP6.55
TPSA104.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.75
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[[methyl-[7-[(3E)-4-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]chromen-7-yl]oxyheptyl]amino]methyl]phenyl] N-methylcarbamate?
The IUPAC name of [3-[[methyl-[7-[(3E)-4-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]chromen-7-yl]oxyheptyl]amino]methyl]phenyl] N-methylcarbamate (CID 11763573) is [3-[[methyl-[7-[(3E)-4-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]chromen-7-yl]oxyheptyl]amino]methyl]phenyl] N-methylcarbamate.
What is the SMILES notation for [3-[[methyl-[7-[(3E)-4-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]chromen-7-yl]oxyheptyl]amino]methyl]phenyl] N-methylcarbamate?
The canonical SMILES for [3-[[methyl-[7-[(3E)-4-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]chromen-7-yl]oxyheptyl]amino]methyl]phenyl] N-methylcarbamate is CNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc3c(c2)OC/C(=C\c2cc(OC)c(OC)c(OC)c2)C3=O)c1.
What is the InChIKey of [3-[[methyl-[7-[(3E)-4-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]chromen-7-yl]oxyheptyl]amino]methyl]phenyl] N-methylcarbamate?
The InChIKey is VPPSWJWBTQDKEJ-OVVQPSECSA-N. The full InChI is InChI=1S/C36H44N2O8/c1-37-36(40)46-29-13-11-12-25(19-29)23-38(2)16-9-7-6-8-10-17-44-28-14-15-30-31(22-28)45-24-27(34(30)39)18-26-20-32(41-3)35(43-5)33(21-26)42-4/h11-15,18-22H,6-10,16-17,23-24H2,1-5H3,(H,37,40)/b27-18+.
What are the key properties of [3-[[methyl-[7-[(3E)-4-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]chromen-7-yl]oxyheptyl]amino]methyl]phenyl] N-methylcarbamate?
[3-[[methyl-[7-[(3E)-4-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]chromen-7-yl]oxyheptyl]amino]methyl]phenyl] N-methylcarbamate has a molecular weight of 632.75 g/mol, XLogP of 6.55, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[methyl-[7-[(3E)-4-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]chromen-7-yl]oxyheptyl]amino]methyl]phenyl] N-methylcarbamate is sourced from PubChem (CID 11763573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).