[4-methoxycarbonyl-2-[6-[4-(3-prop-2-enoyloxypropoxy)phenyl]pyridine-3-carbonyl]oxyphenyl] 6-[4-(3-prop-2-enoyloxypropoxy)phenyl]pyridine-3-carboxylate

C44H38N2O12 — CID 18979444

IUPAC[4-methoxycarbonyl-2-[6-[4-(3-prop-2-enoyloxypropoxy)phenyl]pyridine-3-carbonyl]oxyphenyl] 6-[4-(3-prop-2-enoyloxypropoxy)phenyl]pyridine-3-carboxylate
SMILESC=CC(=O)OCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC)cc3OC(=O)c3ccc(-c4ccc(OCCCOC(=O)C=C)cc4)nc3)cn2)cc1
InChIInChI=1S/C44H38N2O12/c1-4-40(47)55-24-6-22-53-34-15-8-29(9-16-34)36-19-12-32(27-45-36)43(50)57-38-21-14-31(42(49)52-3)26-39(38)58-44(51)33-13-20-37(46-28-33)30-10-17-35(18-11-30)54-23-7-25-56-41(48)5-2/h4-5,8-21,26-28H,1-2,6-7,22-25H2,3H3
InChIKeyNGOFYUXCJCFBIH-UHFFFAOYSA-N
MW786.79 g/mol
LogP7.03
Rot. Bonds19

About [4-methoxycarbonyl-2-[6-[4-(3-prop-2-enoyloxypropoxy)phenyl]pyridine-3-carbonyl]oxyphenyl] 6-[4-(3-prop-2-enoyloxypropoxy)phenyl]pyridine-3-carboxylate

[4-methoxycarbonyl-2-[6-[4-(3-prop-2-enoyloxypropoxy)phenyl]pyridine-3-carbonyl]oxyphenyl] 6-[4-(3-prop-2-enoyloxypropoxy)phenyl]pyridine-3-carboxylate (PubChem CID 18979444) has the molecular formula C44H38N2O12 and a molecular weight of 786.79 g/mol. Its IUPAC name is [4-methoxycarbonyl-2-[6-[4-(3-prop-2-enoyloxypropoxy)phenyl]pyridine-3-carbonyl]oxyphenyl] 6-[4-(3-prop-2-enoyloxypropoxy)phenyl]pyridine-3-carboxylate.

Molecular Properties

Compound Name[4-methoxycarbonyl-2-[6-[4-(3-prop-2-enoyloxypropoxy)phenyl]pyridine-3-carbonyl]oxyphenyl] 6-[4-(3-prop-2-enoyloxypropoxy)phenyl]pyridine-3-carboxylate
PubChem CID18979444
Molecular FormulaC44H38N2O12
Molecular Weight786.79 g/mol
Exact Mass786.24
IUPAC Name[4-methoxycarbonyl-2-[6-[4-(3-prop-2-enoyloxypropoxy)phenyl]pyridine-3-carbonyl]oxyphenyl] 6-[4-(3-prop-2-enoyloxypropoxy)phenyl]pyridine-3-carboxylate
SMILESC=CC(=O)OCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC)cc3OC(=O)c3ccc(-c4ccc(OCCCOC(=O)C=C)cc4)nc3)cn2)cc1
InChIInChI=1S/C44H38N2O12/c1-4-40(47)55-24-6-22-53-34-15-8-29(9-16-34)36-19-12-32(27-45-36)43(50)57-38-21-14-31(42(49)52-3)26-39(38)58-44(51)33-13-20-37(46-28-33)30-10-17-35(18-11-30)54-23-7-25-56-41(48)5-2/h4-5,8-21,26-28H,1-2,6-7,22-25H2,3H3
InChIKeyNGOFYUXCJCFBIH-UHFFFAOYSA-N
XLogP7.03
TPSA175.74 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500786.79
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

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CID 2106027
1-(3-Isopropoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxylic acid
CID 11372839
1-[4-[3-[4-[(4-Fluorophenyl)-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 15093865
1-(3-Ethoxy-benzoyl)-6,7-dimethoxy-isoquinoline-4-carboxylic acid
CID 22048361
3-[5-(3-Cyclopentyloxy-4-methoxy-phenyl)-furan-2-yl]-pyridine
CID 44339585
2,3,10,11-tetramethoxy-13-(methoxycarbonyl)-5H,6H-isoquino[3,2-a]isoquinolinium
CID 15323993
(6,7-Dimethoxy-3-phenylisoquinolin-4-yl)-(4-phenylmethoxyphenyl)methanone
CID 44601958
5,7-dimethoxy-3-[3-[2-[(1E,4E)-3-oxo-5-pyridin-2-ylpenta-1,4-dienyl]phenoxy]propoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 145979255
(6-Pyridin-3-yl-2-pyridinyl)-(3,4,5-trimethoxyphenyl)methanone
CID 155522853
(Z)-[Phenyl(pyridin-4-YL)methylidene]amino 3,4-dimethoxybenzoate
CID 6262822
[(1S,14S)-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-21-yl] pyridine-3-carboxylate
CID 117726779

Frequently Asked Questions

What is the IUPAC name of [4-methoxycarbonyl-2-[6-[4-(3-prop-2-enoyloxypropoxy)phenyl]pyridine-3-carbonyl]oxyphenyl] 6-[4-(3-prop-2-enoyloxypropoxy)phenyl]pyridine-3-carboxylate?
The IUPAC name of [4-methoxycarbonyl-2-[6-[4-(3-prop-2-enoyloxypropoxy)phenyl]pyridine-3-carbonyl]oxyphenyl] 6-[4-(3-prop-2-enoyloxypropoxy)phenyl]pyridine-3-carboxylate (CID 18979444) is [4-methoxycarbonyl-2-[6-[4-(3-prop-2-enoyloxypropoxy)phenyl]pyridine-3-carbonyl]oxyphenyl] 6-[4-(3-prop-2-enoyloxypropoxy)phenyl]pyridine-3-carboxylate.
What is the SMILES notation for [4-methoxycarbonyl-2-[6-[4-(3-prop-2-enoyloxypropoxy)phenyl]pyridine-3-carbonyl]oxyphenyl] 6-[4-(3-prop-2-enoyloxypropoxy)phenyl]pyridine-3-carboxylate?
The canonical SMILES for [4-methoxycarbonyl-2-[6-[4-(3-prop-2-enoyloxypropoxy)phenyl]pyridine-3-carbonyl]oxyphenyl] 6-[4-(3-prop-2-enoyloxypropoxy)phenyl]pyridine-3-carboxylate is C=CC(=O)OCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC)cc3OC(=O)c3ccc(-c4ccc(OCCCOC(=O)C=C)cc4)nc3)cn2)cc1.
What is the InChIKey of [4-methoxycarbonyl-2-[6-[4-(3-prop-2-enoyloxypropoxy)phenyl]pyridine-3-carbonyl]oxyphenyl] 6-[4-(3-prop-2-enoyloxypropoxy)phenyl]pyridine-3-carboxylate?
The InChIKey is NGOFYUXCJCFBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38N2O12/c1-4-40(47)55-24-6-22-53-34-15-8-29(9-16-34)36-19-12-32(27-45-36)43(50)57-38-21-14-31(42(49)52-3)26-39(38)58-44(51)33-13-20-37(46-28-33)30-10-17-35(18-11-30)54-23-7-25-56-41(48)5-2/h4-5,8-21,26-28H,1-2,6-7,22-25H2,3H3.
What are the key properties of [4-methoxycarbonyl-2-[6-[4-(3-prop-2-enoyloxypropoxy)phenyl]pyridine-3-carbonyl]oxyphenyl] 6-[4-(3-prop-2-enoyloxypropoxy)phenyl]pyridine-3-carboxylate?
[4-methoxycarbonyl-2-[6-[4-(3-prop-2-enoyloxypropoxy)phenyl]pyridine-3-carbonyl]oxyphenyl] 6-[4-(3-prop-2-enoyloxypropoxy)phenyl]pyridine-3-carboxylate has a molecular weight of 786.79 g/mol, XLogP of 7.03, 19 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxycarbonyl-2-[6-[4-(3-prop-2-enoyloxypropoxy)phenyl]pyridine-3-carbonyl]oxyphenyl] 6-[4-(3-prop-2-enoyloxypropoxy)phenyl]pyridine-3-carboxylate is sourced from PubChem (CID 18979444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).