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

C45H40N2O12 — CID 18979464

IUPAC[4-ethoxycarbonyl-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)OCC)cc3OC(=O)c3ccc(-c4ccc(OCCCOC(=O)C=C)cc4)nc3)cn2)cc1
InChIInChI=1S/C45H40N2O12/c1-4-41(48)56-25-7-23-54-35-16-9-30(10-17-35)37-20-13-33(28-46-37)44(51)58-39-22-15-32(43(50)53-6-3)27-40(39)59-45(52)34-14-21-38(47-29-34)31-11-18-36(19-12-31)55-24-8-26-57-42(49)5-2/h4-5,9-22,27-29H,1-2,6-8,23-26H2,3H3
InChIKeyHMRDAKBOSAGCAN-UHFFFAOYSA-N
MW800.82 g/mol
LogP7.42
Rot. Bonds20

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

[4-ethoxycarbonyl-2-[6-[4-(3-prop-2-enoyloxypropoxy)phenyl]pyridine-3-carbonyl]oxyphenyl] 6-[4-(3-prop-2-enoyloxypropoxy)phenyl]pyridine-3-carboxylate (PubChem CID 18979464) has the molecular formula C45H40N2O12 and a molecular weight of 800.82 g/mol. Its IUPAC name is [4-ethoxycarbonyl-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-ethoxycarbonyl-2-[6-[4-(3-prop-2-enoyloxypropoxy)phenyl]pyridine-3-carbonyl]oxyphenyl] 6-[4-(3-prop-2-enoyloxypropoxy)phenyl]pyridine-3-carboxylate
PubChem CID18979464
Molecular FormulaC45H40N2O12
Molecular Weight800.82 g/mol
Exact Mass800.26
IUPAC Name[4-ethoxycarbonyl-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)OCC)cc3OC(=O)c3ccc(-c4ccc(OCCCOC(=O)C=C)cc4)nc3)cn2)cc1
InChIInChI=1S/C45H40N2O12/c1-4-41(48)56-25-7-23-54-35-16-9-30(10-17-35)37-20-13-33(28-46-37)44(51)58-39-22-15-32(43(50)53-6-3)27-40(39)59-45(52)34-14-21-38(47-29-34)31-11-18-36(19-12-31)55-24-8-26-57-42(49)5-2/h4-5,9-22,27-29H,1-2,6-8,23-26H2,3H3
InChIKeyHMRDAKBOSAGCAN-UHFFFAOYSA-N
XLogP7.42
TPSA175.74 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500800.82
LogP ≤ 57.42
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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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-ethoxycarbonyl-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-ethoxycarbonyl-2-[6-[4-(3-prop-2-enoyloxypropoxy)phenyl]pyridine-3-carbonyl]oxyphenyl] 6-[4-(3-prop-2-enoyloxypropoxy)phenyl]pyridine-3-carboxylate (CID 18979464) is [4-ethoxycarbonyl-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-ethoxycarbonyl-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-ethoxycarbonyl-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)OCC)cc3OC(=O)c3ccc(-c4ccc(OCCCOC(=O)C=C)cc4)nc3)cn2)cc1.
What is the InChIKey of [4-ethoxycarbonyl-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 HMRDAKBOSAGCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H40N2O12/c1-4-41(48)56-25-7-23-54-35-16-9-30(10-17-35)37-20-13-33(28-46-37)44(51)58-39-22-15-32(43(50)53-6-3)27-40(39)59-45(52)34-14-21-38(47-29-34)31-11-18-36(19-12-31)55-24-8-26-57-42(49)5-2/h4-5,9-22,27-29H,1-2,6-8,23-26H2,3H3.
What are the key properties of [4-ethoxycarbonyl-2-[6-[4-(3-prop-2-enoyloxypropoxy)phenyl]pyridine-3-carbonyl]oxyphenyl] 6-[4-(3-prop-2-enoyloxypropoxy)phenyl]pyridine-3-carboxylate?
[4-ethoxycarbonyl-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 800.82 g/mol, XLogP of 7.42, 20 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethoxycarbonyl-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 18979464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).