2-[3,4-di(prop-2-enoyloxy)phenyl]ethyl 5-[4-[(4-prop-2-enoyloxyphenoxy)methyl]phenyl]pyridine-2-carboxylate

C36H29NO9 — CID 118680404

IUPAC2-[3,4-di(prop-2-enoyloxy)phenyl]ethyl 5-[4-[(4-prop-2-enoyloxyphenoxy)methyl]phenyl]pyridine-2-carboxylate
SMILESC=CC(=O)Oc1ccc(OCc2ccc(-c3ccc(C(=O)OCCc4ccc(OC(=O)C=C)c(OC(=O)C=C)c4)nc3)cc2)cc1
InChIInChI=1S/C36H29NO9/c1-4-33(38)44-29-15-13-28(14-16-29)43-23-25-7-10-26(11-8-25)27-12-17-30(37-22-27)36(41)42-20-19-24-9-18-31(45-34(39)5-2)32(21-24)46-35(40)6-3/h4-18,21-22H,1-3,19-20,23H2
InChIKeyBOFMWZJFSCKLTJ-UHFFFAOYSA-N
MW619.63 g/mol
LogP6.00
Rot. Bonds14

About 2-[3,4-di(prop-2-enoyloxy)phenyl]ethyl 5-[4-[(4-prop-2-enoyloxyphenoxy)methyl]phenyl]pyridine-2-carboxylate

2-[3,4-di(prop-2-enoyloxy)phenyl]ethyl 5-[4-[(4-prop-2-enoyloxyphenoxy)methyl]phenyl]pyridine-2-carboxylate (PubChem CID 118680404) has the molecular formula C36H29NO9 and a molecular weight of 619.63 g/mol. Its IUPAC name is 2-[3,4-di(prop-2-enoyloxy)phenyl]ethyl 5-[4-[(4-prop-2-enoyloxyphenoxy)methyl]phenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Name2-[3,4-di(prop-2-enoyloxy)phenyl]ethyl 5-[4-[(4-prop-2-enoyloxyphenoxy)methyl]phenyl]pyridine-2-carboxylate
PubChem CID118680404
Molecular FormulaC36H29NO9
Molecular Weight619.63 g/mol
Exact Mass619.18
IUPAC Name2-[3,4-di(prop-2-enoyloxy)phenyl]ethyl 5-[4-[(4-prop-2-enoyloxyphenoxy)methyl]phenyl]pyridine-2-carboxylate
SMILESC=CC(=O)Oc1ccc(OCc2ccc(-c3ccc(C(=O)OCCc4ccc(OC(=O)C=C)c(OC(=O)C=C)c4)nc3)cc2)cc1
InChIInChI=1S/C36H29NO9/c1-4-33(38)44-29-15-13-28(14-16-29)43-23-25-7-10-26(11-8-25)27-12-17-30(37-22-27)36(41)42-20-19-24-9-18-31(45-34(39)5-2)32(21-24)46-35(40)6-3/h4-18,21-22H,1-3,19-20,23H2
InChIKeyBOFMWZJFSCKLTJ-UHFFFAOYSA-N
XLogP6.00
TPSA127.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.63
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3,4-di(prop-2-enoyloxy)phenyl]ethyl 5-[4-[(4-prop-2-enoyloxyphenoxy)methyl]phenyl]pyridine-2-carboxylate?
The IUPAC name of 2-[3,4-di(prop-2-enoyloxy)phenyl]ethyl 5-[4-[(4-prop-2-enoyloxyphenoxy)methyl]phenyl]pyridine-2-carboxylate (CID 118680404) is 2-[3,4-di(prop-2-enoyloxy)phenyl]ethyl 5-[4-[(4-prop-2-enoyloxyphenoxy)methyl]phenyl]pyridine-2-carboxylate.
What is the SMILES notation for 2-[3,4-di(prop-2-enoyloxy)phenyl]ethyl 5-[4-[(4-prop-2-enoyloxyphenoxy)methyl]phenyl]pyridine-2-carboxylate?
The canonical SMILES for 2-[3,4-di(prop-2-enoyloxy)phenyl]ethyl 5-[4-[(4-prop-2-enoyloxyphenoxy)methyl]phenyl]pyridine-2-carboxylate is C=CC(=O)Oc1ccc(OCc2ccc(-c3ccc(C(=O)OCCc4ccc(OC(=O)C=C)c(OC(=O)C=C)c4)nc3)cc2)cc1.
What is the InChIKey of 2-[3,4-di(prop-2-enoyloxy)phenyl]ethyl 5-[4-[(4-prop-2-enoyloxyphenoxy)methyl]phenyl]pyridine-2-carboxylate?
The InChIKey is BOFMWZJFSCKLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29NO9/c1-4-33(38)44-29-15-13-28(14-16-29)43-23-25-7-10-26(11-8-25)27-12-17-30(37-22-27)36(41)42-20-19-24-9-18-31(45-34(39)5-2)32(21-24)46-35(40)6-3/h4-18,21-22H,1-3,19-20,23H2.
What are the key properties of 2-[3,4-di(prop-2-enoyloxy)phenyl]ethyl 5-[4-[(4-prop-2-enoyloxyphenoxy)methyl]phenyl]pyridine-2-carboxylate?
2-[3,4-di(prop-2-enoyloxy)phenyl]ethyl 5-[4-[(4-prop-2-enoyloxyphenoxy)methyl]phenyl]pyridine-2-carboxylate has a molecular weight of 619.63 g/mol, XLogP of 6.00, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-di(prop-2-enoyloxy)phenyl]ethyl 5-[4-[(4-prop-2-enoyloxyphenoxy)methyl]phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 118680404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).