benzyl 4-[(E)-2-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,6-dimethylphenyl]ethenyl]-3-nitrobenzoate;benzyl 2-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,6-dimethylphenyl]-1H-indole-6-carboxylate

C56H50N2O10 — CID 158851170

IUPACbenzyl 4-[(E)-2-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,6-dimethylphenyl]ethenyl]-3-nitrobenzoate;benzyl 2-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,6-dimethylphenyl]-1H-indole-6-carboxylate
SMILESCOC(=O)/C=C/c1cc(C)c(-c2cc3ccc(C(=O)OCc4ccccc4)cc3[nH]2)c(C)c1.COC(=O)/C=C/c1cc(C)c(/C=C/c2ccc(C(=O)OCc3ccccc3)cc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C28H25NO6.C28H25NO4/c1-19-15-22(9-14-27(30)34-3)16-20(2)25(19)13-12-23-10-11-24(17-26(23)29(32)33)28(31)35-18-21-7-5-4-6-8-21;1-18-13-21(9-12-26(30)32-3)14-19(2)27(18)25-15-22-10-11-23(16-24(22)29-25)28(31)33-17-20-7-5-4-6-8-20/h4-17H,18H2,1-3H3;4-16,29H,17H2,1-3H3/b13-12+,14-9+;12-9+
InChIKeyIZLSUUVGRBQQMY-REYDMVTCSA-N
MW911.02 g/mol
LogP11.92
Rot. Bonds14

About benzyl 4-[(E)-2-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,6-dimethylphenyl]ethenyl]-3-nitrobenzoate;benzyl 2-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,6-dimethylphenyl]-1H-indole-6-carboxylate

benzyl 4-[(E)-2-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,6-dimethylphenyl]ethenyl]-3-nitrobenzoate;benzyl 2-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,6-dimethylphenyl]-1H-indole-6-carboxylate (PubChem CID 158851170) has the molecular formula C56H50N2O10 and a molecular weight of 911.02 g/mol. Its IUPAC name is benzyl 4-[(E)-2-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,6-dimethylphenyl]ethenyl]-3-nitrobenzoate;benzyl 2-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,6-dimethylphenyl]-1H-indole-6-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(E)-2-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,6-dimethylphenyl]ethenyl]-3-nitrobenzoate;benzyl 2-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,6-dimethylphenyl]-1H-indole-6-carboxylate
PubChem CID158851170
Molecular FormulaC56H50N2O10
Molecular Weight911.02 g/mol
Exact Mass910.35
IUPAC Namebenzyl 4-[(E)-2-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,6-dimethylphenyl]ethenyl]-3-nitrobenzoate;benzyl 2-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,6-dimethylphenyl]-1H-indole-6-carboxylate
SMILESCOC(=O)/C=C/c1cc(C)c(-c2cc3ccc(C(=O)OCc4ccccc4)cc3[nH]2)c(C)c1.COC(=O)/C=C/c1cc(C)c(/C=C/c2ccc(C(=O)OCc3ccccc3)cc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C28H25NO6.C28H25NO4/c1-19-15-22(9-14-27(30)34-3)16-20(2)25(19)13-12-23-10-11-24(17-26(23)29(32)33)28(31)35-18-21-7-5-4-6-8-21;1-18-13-21(9-12-26(30)32-3)14-19(2)27(18)25-15-22-10-11-23(16-24(22)29-25)28(31)33-17-20-7-5-4-6-8-20/h4-17H,18H2,1-3H3;4-16,29H,17H2,1-3H3/b13-12+,14-9+;12-9+
InChIKeyIZLSUUVGRBQQMY-REYDMVTCSA-N
XLogP11.92
TPSA164.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.02
LogP ≤ 511.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze benzyl 4-[(E)-2-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,6-dimethylphenyl]ethenyl]-3-nitrobenzoate;benzyl 2-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,6-dimethylphenyl]-1H-indole-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(E)-2-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,6-dimethylphenyl]ethenyl]-3-nitrobenzoate;benzyl 2-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,6-dimethylphenyl]-1H-indole-6-carboxylate?
The IUPAC name of benzyl 4-[(E)-2-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,6-dimethylphenyl]ethenyl]-3-nitrobenzoate;benzyl 2-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,6-dimethylphenyl]-1H-indole-6-carboxylate (CID 158851170) is benzyl 4-[(E)-2-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,6-dimethylphenyl]ethenyl]-3-nitrobenzoate;benzyl 2-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,6-dimethylphenyl]-1H-indole-6-carboxylate.
What is the SMILES notation for benzyl 4-[(E)-2-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,6-dimethylphenyl]ethenyl]-3-nitrobenzoate;benzyl 2-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,6-dimethylphenyl]-1H-indole-6-carboxylate?
The canonical SMILES for benzyl 4-[(E)-2-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,6-dimethylphenyl]ethenyl]-3-nitrobenzoate;benzyl 2-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,6-dimethylphenyl]-1H-indole-6-carboxylate is COC(=O)/C=C/c1cc(C)c(-c2cc3ccc(C(=O)OCc4ccccc4)cc3[nH]2)c(C)c1.COC(=O)/C=C/c1cc(C)c(/C=C/c2ccc(C(=O)OCc3ccccc3)cc2[N+](=O)[O-])c(C)c1.
What is the InChIKey of benzyl 4-[(E)-2-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,6-dimethylphenyl]ethenyl]-3-nitrobenzoate;benzyl 2-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,6-dimethylphenyl]-1H-indole-6-carboxylate?
The InChIKey is IZLSUUVGRBQQMY-REYDMVTCSA-N. The full InChI is InChI=1S/C28H25NO6.C28H25NO4/c1-19-15-22(9-14-27(30)34-3)16-20(2)25(19)13-12-23-10-11-24(17-26(23)29(32)33)28(31)35-18-21-7-5-4-6-8-21;1-18-13-21(9-12-26(30)32-3)14-19(2)27(18)25-15-22-10-11-23(16-24(22)29-25)28(31)33-17-20-7-5-4-6-8-20/h4-17H,18H2,1-3H3;4-16,29H,17H2,1-3H3/b13-12+,14-9+;12-9+.
What are the key properties of benzyl 4-[(E)-2-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,6-dimethylphenyl]ethenyl]-3-nitrobenzoate;benzyl 2-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,6-dimethylphenyl]-1H-indole-6-carboxylate?
benzyl 4-[(E)-2-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,6-dimethylphenyl]ethenyl]-3-nitrobenzoate;benzyl 2-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,6-dimethylphenyl]-1H-indole-6-carboxylate has a molecular weight of 911.02 g/mol, XLogP of 11.92, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(E)-2-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,6-dimethylphenyl]ethenyl]-3-nitrobenzoate;benzyl 2-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,6-dimethylphenyl]-1H-indole-6-carboxylate is sourced from PubChem (CID 158851170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).