ethyl 3-[benzyl-[4-[(3,4-dimethoxyphenyl)methyl]hex-5-enoyl]amino]-2-diazo-3-oxopropanoate

C27H31N3O6 — CID 85285015

IUPACethyl 3-[benzyl-[4-[(3,4-dimethoxyphenyl)methyl]hex-5-enoyl]amino]-2-diazo-3-oxopropanoate
SMILESC=CC(CCC(=O)N(Cc1ccccc1)C(=O)C(=[N+]=[N-])C(=O)OCC)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C27H31N3O6/c1-5-19(16-21-12-14-22(34-3)23(17-21)35-4)13-15-24(31)30(18-20-10-8-7-9-11-20)26(32)25(29-28)27(33)36-6-2/h5,7-12,14,17,19H,1,6,13,15-16,18H2,2-4H3
InChIKeyYFDHWLUGBNEGHY-UHFFFAOYSA-N
MW493.56 g/mol
LogP3.62
Rot. Bonds13

About ethyl 3-[benzyl-[4-[(3,4-dimethoxyphenyl)methyl]hex-5-enoyl]amino]-2-diazo-3-oxopropanoate

ethyl 3-[benzyl-[4-[(3,4-dimethoxyphenyl)methyl]hex-5-enoyl]amino]-2-diazo-3-oxopropanoate (PubChem CID 85285015) has the molecular formula C27H31N3O6 and a molecular weight of 493.56 g/mol. Its IUPAC name is ethyl 3-[benzyl-[4-[(3,4-dimethoxyphenyl)methyl]hex-5-enoyl]amino]-2-diazo-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[benzyl-[4-[(3,4-dimethoxyphenyl)methyl]hex-5-enoyl]amino]-2-diazo-3-oxopropanoate
PubChem CID85285015
Molecular FormulaC27H31N3O6
Molecular Weight493.56 g/mol
Exact Mass493.22
IUPAC Nameethyl 3-[benzyl-[4-[(3,4-dimethoxyphenyl)methyl]hex-5-enoyl]amino]-2-diazo-3-oxopropanoate
SMILESC=CC(CCC(=O)N(Cc1ccccc1)C(=O)C(=[N+]=[N-])C(=O)OCC)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C27H31N3O6/c1-5-19(16-21-12-14-22(34-3)23(17-21)35-4)13-15-24(31)30(18-20-10-8-7-9-11-20)26(32)25(29-28)27(33)36-6-2/h5,7-12,14,17,19H,1,6,13,15-16,18H2,2-4H3
InChIKeyYFDHWLUGBNEGHY-UHFFFAOYSA-N
XLogP3.62
TPSA118.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,2-dimethoxy-4-[(2R)-2-(2-phenylethyl)but-3-enyl]benzene
CID 134844752
ethyl 3-[2-(1-benzylindol-3-yl)ethyl-hex-5-enoylamino]-2-diazo-3-oxopropanoate
CID 135539100
ethyl 2-(dibenzylamino)-2-(2,4,6-trimethoxyphenyl)acetate
CID 102383382
(2S)-2-azido-3-(3,4-dimethoxyphenyl)propanoic acid
CID 170206391
(2S,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 58000802
(2R,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 10693323
ethyl 3-[tert-butyl(2-phenylethyl)amino]-2-diazo-3-oxopropanoate
CID 102210383
3-(4-ethoxy-3-methoxyphenyl)-2-(2-methylphenyl)propanoic acid
CID 165353920
ethyl 2-[benzyl-[(3,4-dimethoxyphenyl)-phenylmethyl]amino]propanoate
CID 134868833
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-3-phenylpropanamide
CID 78808087
2-[[2-(3,4-dimethoxyphenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 133236390
ethyl 2-[benzyl-[(3,4-dimethoxyphenyl)-phenylmethyl]amino]acetate
CID 134869017

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[benzyl-[4-[(3,4-dimethoxyphenyl)methyl]hex-5-enoyl]amino]-2-diazo-3-oxopropanoate?
The IUPAC name of ethyl 3-[benzyl-[4-[(3,4-dimethoxyphenyl)methyl]hex-5-enoyl]amino]-2-diazo-3-oxopropanoate (CID 85285015) is ethyl 3-[benzyl-[4-[(3,4-dimethoxyphenyl)methyl]hex-5-enoyl]amino]-2-diazo-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[benzyl-[4-[(3,4-dimethoxyphenyl)methyl]hex-5-enoyl]amino]-2-diazo-3-oxopropanoate?
The canonical SMILES for ethyl 3-[benzyl-[4-[(3,4-dimethoxyphenyl)methyl]hex-5-enoyl]amino]-2-diazo-3-oxopropanoate is C=CC(CCC(=O)N(Cc1ccccc1)C(=O)C(=[N+]=[N-])C(=O)OCC)Cc1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 3-[benzyl-[4-[(3,4-dimethoxyphenyl)methyl]hex-5-enoyl]amino]-2-diazo-3-oxopropanoate?
The InChIKey is YFDHWLUGBNEGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O6/c1-5-19(16-21-12-14-22(34-3)23(17-21)35-4)13-15-24(31)30(18-20-10-8-7-9-11-20)26(32)25(29-28)27(33)36-6-2/h5,7-12,14,17,19H,1,6,13,15-16,18H2,2-4H3.
What are the key properties of ethyl 3-[benzyl-[4-[(3,4-dimethoxyphenyl)methyl]hex-5-enoyl]amino]-2-diazo-3-oxopropanoate?
ethyl 3-[benzyl-[4-[(3,4-dimethoxyphenyl)methyl]hex-5-enoyl]amino]-2-diazo-3-oxopropanoate has a molecular weight of 493.56 g/mol, XLogP of 3.62, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[benzyl-[4-[(3,4-dimethoxyphenyl)methyl]hex-5-enoyl]amino]-2-diazo-3-oxopropanoate is sourced from PubChem (CID 85285015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).