2-[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenoxy]ethyl prop-2-enoate

C46H33N7O3 — CID 136703111

IUPAC2-[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOc1ccc(-c2c3nc(c(-c4ccncc4)c4ccc([nH]4)c(-c4ccncc4)c4nc(c(-c5ccncc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C46H33N7O3/c1-2-42(54)56-28-27-55-33-5-3-29(4-6-33)43-34-7-9-36(50-34)44(30-15-21-47-22-16-30)38-11-13-40(52-38)46(32-19-25-49-26-20-32)41-14-12-39(53-41)45(31-17-23-48-24-18-31)37-10-8-35(43)51-37/h2-26,50,53H,1,27-28H2/b43-34-,43-35-,44-36-,44-38-,45-37-,45-39-,46-40-,46-41-
InChIKeyDZOQLRDDXDFMFI-KQWSROBNSA-N
MW731.82 g/mol
LogP9.62
Rot. Bonds9

About 2-[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenoxy]ethyl prop-2-enoate

2-[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenoxy]ethyl prop-2-enoate (PubChem CID 136703111) has the molecular formula C46H33N7O3 and a molecular weight of 731.82 g/mol. Its IUPAC name is 2-[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenoxy]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenoxy]ethyl prop-2-enoate
PubChem CID136703111
Molecular FormulaC46H33N7O3
Molecular Weight731.82 g/mol
Exact Mass731.26
IUPAC Name2-[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOc1ccc(-c2c3nc(c(-c4ccncc4)c4ccc([nH]4)c(-c4ccncc4)c4nc(c(-c5ccncc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C46H33N7O3/c1-2-42(54)56-28-27-55-33-5-3-29(4-6-33)43-34-7-9-36(50-34)44(30-15-21-47-22-16-30)38-11-13-40(52-38)46(32-19-25-49-26-20-32)41-14-12-39(53-41)45(31-17-23-48-24-18-31)37-10-8-35(43)51-37/h2-26,50,53H,1,27-28H2/b43-34-,43-35-,44-36-,44-38-,45-37-,45-39-,46-40-,46-41-
InChIKeyDZOQLRDDXDFMFI-KQWSROBNSA-N
XLogP9.62
TPSA131.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.82
LogP ≤ 59.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenoxy]ethyl prop-2-enoate?
The IUPAC name of 2-[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenoxy]ethyl prop-2-enoate (CID 136703111) is 2-[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenoxy]ethyl prop-2-enoate.
What is the SMILES notation for 2-[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenoxy]ethyl prop-2-enoate?
The canonical SMILES for 2-[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenoxy]ethyl prop-2-enoate is C=CC(=O)OCCOc1ccc(-c2c3nc(c(-c4ccncc4)c4ccc([nH]4)c(-c4ccncc4)c4nc(c(-c5ccncc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 2-[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenoxy]ethyl prop-2-enoate?
The InChIKey is DZOQLRDDXDFMFI-KQWSROBNSA-N. The full InChI is InChI=1S/C46H33N7O3/c1-2-42(54)56-28-27-55-33-5-3-29(4-6-33)43-34-7-9-36(50-34)44(30-15-21-47-22-16-30)38-11-13-40(52-38)46(32-19-25-49-26-20-32)41-14-12-39(53-41)45(31-17-23-48-24-18-31)37-10-8-35(43)51-37/h2-26,50,53H,1,27-28H2/b43-34-,43-35-,44-36-,44-38-,45-37-,45-39-,46-40-,46-41-.
What are the key properties of 2-[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenoxy]ethyl prop-2-enoate?
2-[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenoxy]ethyl prop-2-enoate has a molecular weight of 731.82 g/mol, XLogP of 9.62, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenoxy]ethyl prop-2-enoate is sourced from PubChem (CID 136703111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).