[2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-(pyridine-3-carbonyloxy)phenyl]-3,5-dioxohepta-1,6-dienyl]phenyl] pyridine-3-carboxylate

C33H26N2O8 — CID 123750890

IUPAC[2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-(pyridine-3-carbonyloxy)phenyl]-3,5-dioxohepta-1,6-dienyl]phenyl] pyridine-3-carboxylate
SMILESCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)c3cccnc3)c(OC)c2)ccc1OC(=O)c1cccnc1
InChIInChI=1S/C33H26N2O8/c1-40-30-17-22(9-13-28(30)42-32(38)24-5-3-15-34-20-24)7-11-26(36)19-27(37)12-8-23-10-14-29(31(18-23)41-2)43-33(39)25-6-4-16-35-21-25/h3-18,20-21H,19H2,1-2H3/b11-7+,12-8+
InChIKeyCOODRNJLGVTDGE-MKICQXMISA-N
MW578.58 g/mol
LogP5.19
Rot. Bonds12

About [2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-(pyridine-3-carbonyloxy)phenyl]-3,5-dioxohepta-1,6-dienyl]phenyl] pyridine-3-carboxylate

[2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-(pyridine-3-carbonyloxy)phenyl]-3,5-dioxohepta-1,6-dienyl]phenyl] pyridine-3-carboxylate (PubChem CID 123750890) has the molecular formula C33H26N2O8 and a molecular weight of 578.58 g/mol. Its IUPAC name is [2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-(pyridine-3-carbonyloxy)phenyl]-3,5-dioxohepta-1,6-dienyl]phenyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-(pyridine-3-carbonyloxy)phenyl]-3,5-dioxohepta-1,6-dienyl]phenyl] pyridine-3-carboxylate
PubChem CID123750890
Molecular FormulaC33H26N2O8
Molecular Weight578.58 g/mol
Exact Mass578.17
IUPAC Name[2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-(pyridine-3-carbonyloxy)phenyl]-3,5-dioxohepta-1,6-dienyl]phenyl] pyridine-3-carboxylate
SMILESCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)c3cccnc3)c(OC)c2)ccc1OC(=O)c1cccnc1
InChIInChI=1S/C33H26N2O8/c1-40-30-17-22(9-13-28(30)42-32(38)24-5-3-15-34-20-24)7-11-26(36)19-27(37)12-8-23-10-14-29(31(18-23)41-2)43-33(39)25-6-4-16-35-21-25/h3-18,20-21H,19H2,1-2H3/b11-7+,12-8+
InChIKeyCOODRNJLGVTDGE-MKICQXMISA-N
XLogP5.19
TPSA130.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.58
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-(pyridine-3-carbonyloxy)phenyl]-3,5-dioxohepta-1,6-dienyl]phenyl] pyridine-3-carboxylate with MolForge

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Related Compounds

Nicotinic acid, 3-methylphenyl ester
CID 532681
4-Methylphenyl pyridine-3-carboxylate
CID 735961
Nicotinic acid 2-methoxy-4-(2-nitro-vinyl)-phenyl ester
CID 718402
4-Formyl-2-methoxyphenyl pyridine-3-carboxylate
CID 889780
3,5-Dimethylphenyl nicotinate
CID 881025
4-(3-Oxo-1-buten-1-yl)phenyl nicotinate
CID 2132338
3-(3,4-Dimethoxyphenyl)-1-(3-pyridinyl)-2-propen-1-one
CID 5717404
4-Ethylphenyl nicotinate
CID 4017774
[4-(3,4-Dimethoxybenzyl)piperazin-1-yl](pyridin-3-yl)methanone
CID 762220
4-Tert-butylphenyl nicotinate
CID 765763
2-ethoxy-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methylpyridine-3-carboxamide
CID 2465649
8-methoxy-3-[(E)-3-[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]chromen-2-one chloride
CID 71457729

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-(pyridine-3-carbonyloxy)phenyl]-3,5-dioxohepta-1,6-dienyl]phenyl] pyridine-3-carboxylate?
The IUPAC name of [2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-(pyridine-3-carbonyloxy)phenyl]-3,5-dioxohepta-1,6-dienyl]phenyl] pyridine-3-carboxylate (CID 123750890) is [2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-(pyridine-3-carbonyloxy)phenyl]-3,5-dioxohepta-1,6-dienyl]phenyl] pyridine-3-carboxylate.
What is the SMILES notation for [2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-(pyridine-3-carbonyloxy)phenyl]-3,5-dioxohepta-1,6-dienyl]phenyl] pyridine-3-carboxylate?
The canonical SMILES for [2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-(pyridine-3-carbonyloxy)phenyl]-3,5-dioxohepta-1,6-dienyl]phenyl] pyridine-3-carboxylate is COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)c3cccnc3)c(OC)c2)ccc1OC(=O)c1cccnc1.
What is the InChIKey of [2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-(pyridine-3-carbonyloxy)phenyl]-3,5-dioxohepta-1,6-dienyl]phenyl] pyridine-3-carboxylate?
The InChIKey is COODRNJLGVTDGE-MKICQXMISA-N. The full InChI is InChI=1S/C33H26N2O8/c1-40-30-17-22(9-13-28(30)42-32(38)24-5-3-15-34-20-24)7-11-26(36)19-27(37)12-8-23-10-14-29(31(18-23)41-2)43-33(39)25-6-4-16-35-21-25/h3-18,20-21H,19H2,1-2H3/b11-7+,12-8+.
What are the key properties of [2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-(pyridine-3-carbonyloxy)phenyl]-3,5-dioxohepta-1,6-dienyl]phenyl] pyridine-3-carboxylate?
[2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-(pyridine-3-carbonyloxy)phenyl]-3,5-dioxohepta-1,6-dienyl]phenyl] pyridine-3-carboxylate has a molecular weight of 578.58 g/mol, XLogP of 5.19, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-(pyridine-3-carbonyloxy)phenyl]-3,5-dioxohepta-1,6-dienyl]phenyl] pyridine-3-carboxylate is sourced from PubChem (CID 123750890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).