methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-phenylmethoxyphenyl]methyl]amino]phenyl]prop-2-enoate

C38H43NO6 — CID 10974102

IUPACmethyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-phenylmethoxyphenyl]methyl]amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/C(=O)OC(C)(C)C)cc2OCc2ccccc2)C(=O)C2CCCCC2)c1
InChIInChI=1S/C38H43NO6/c1-38(2,3)45-36(41)23-20-29-18-21-32(34(25-29)44-27-30-12-7-5-8-13-30)26-39(37(42)31-15-9-6-10-16-31)33-17-11-14-28(24-33)19-22-35(40)43-4/h5,7-8,11-14,17-25,31H,6,9-10,15-16,26-27H2,1-4H3/b22-19+,23-20+
InChIKeyFZMGGPXCQHZIOM-WDAKLKSISA-N
MW609.76 g/mol
LogP7.92
Rot. Bonds11

About methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-phenylmethoxyphenyl]methyl]amino]phenyl]prop-2-enoate

methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-phenylmethoxyphenyl]methyl]amino]phenyl]prop-2-enoate (PubChem CID 10974102) has the molecular formula C38H43NO6 and a molecular weight of 609.76 g/mol. Its IUPAC name is methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-phenylmethoxyphenyl]methyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-phenylmethoxyphenyl]methyl]amino]phenyl]prop-2-enoate
PubChem CID10974102
Molecular FormulaC38H43NO6
Molecular Weight609.76 g/mol
Exact Mass609.31
IUPAC Namemethyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-phenylmethoxyphenyl]methyl]amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/C(=O)OC(C)(C)C)cc2OCc2ccccc2)C(=O)C2CCCCC2)c1
InChIInChI=1S/C38H43NO6/c1-38(2,3)45-36(41)23-20-29-18-21-32(34(25-29)44-27-30-12-7-5-8-13-30)26-39(37(42)31-15-9-6-10-16-31)33-17-11-14-28(24-33)19-22-35(40)43-4/h5,7-8,11-14,17-25,31H,6,9-10,15-16,26-27H2,1-4H3/b22-19+,23-20+
InChIKeyFZMGGPXCQHZIOM-WDAKLKSISA-N
XLogP7.92
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.76
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-phenylmethoxyphenyl]methyl]amino]phenyl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-phenylmethoxyphenyl]methyl]amino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-phenylmethoxyphenyl]methyl]amino]phenyl]prop-2-enoate (CID 10974102) is methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-phenylmethoxyphenyl]methyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-phenylmethoxyphenyl]methyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-phenylmethoxyphenyl]methyl]amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/C(=O)OC(C)(C)C)cc2OCc2ccccc2)C(=O)C2CCCCC2)c1.
What is the InChIKey of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-phenylmethoxyphenyl]methyl]amino]phenyl]prop-2-enoate?
The InChIKey is FZMGGPXCQHZIOM-WDAKLKSISA-N. The full InChI is InChI=1S/C38H43NO6/c1-38(2,3)45-36(41)23-20-29-18-21-32(34(25-29)44-27-30-12-7-5-8-13-30)26-39(37(42)31-15-9-6-10-16-31)33-17-11-14-28(24-33)19-22-35(40)43-4/h5,7-8,11-14,17-25,31H,6,9-10,15-16,26-27H2,1-4H3/b22-19+,23-20+.
What are the key properties of methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-phenylmethoxyphenyl]methyl]amino]phenyl]prop-2-enoate?
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-phenylmethoxyphenyl]methyl]amino]phenyl]prop-2-enoate has a molecular weight of 609.76 g/mol, XLogP of 7.92, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-phenylmethoxyphenyl]methyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 10974102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).