methyl 2-[3-(22,23-dihydroporphyrin-2-yl)phenyl]acetate

C29H22N4O2 — CID 172818761

IUPACmethyl 2-[3-(22,23-dihydroporphyrin-2-yl)phenyl]acetate
SMILESCOC(=O)Cc1cccc(C2=Cc3cc4ccc(cc5ccc(cc6nc(cc2n3)C=C6)[nH]5)[nH]4)c1
InChIInChI=1S/C29H22N4O2/c1-35-29(34)12-18-3-2-4-19(11-18)27-16-26-15-24-8-7-22(31-24)13-20-5-6-21(30-20)14-23-9-10-25(32-23)17-28(27)33-26/h2-11,13-17,30-31H,12H2,1H3/b20-13-,21-14-,22-13-,23-14-,24-15-,25-17-,26-15-,28-17-
InChIKeyZEBSEZNYMFONEM-PZJDANOYSA-N
MW458.52 g/mol
LogP5.79
Rot. Bonds3

About methyl 2-[3-(22,23-dihydroporphyrin-2-yl)phenyl]acetate

methyl 2-[3-(22,23-dihydroporphyrin-2-yl)phenyl]acetate (PubChem CID 172818761) has the molecular formula C29H22N4O2 and a molecular weight of 458.52 g/mol. Its IUPAC name is methyl 2-[3-(22,23-dihydroporphyrin-2-yl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(22,23-dihydroporphyrin-2-yl)phenyl]acetate
PubChem CID172818761
Molecular FormulaC29H22N4O2
Molecular Weight458.52 g/mol
Exact Mass458.17
IUPAC Namemethyl 2-[3-(22,23-dihydroporphyrin-2-yl)phenyl]acetate
SMILESCOC(=O)Cc1cccc(C2=Cc3cc4ccc(cc5ccc(cc6nc(cc2n3)C=C6)[nH]5)[nH]4)c1
InChIInChI=1S/C29H22N4O2/c1-35-29(34)12-18-3-2-4-19(11-18)27-16-26-15-24-8-7-22(31-24)13-20-5-6-21(30-20)14-23-9-10-25(32-23)17-28(27)33-26/h2-11,13-17,30-31H,12H2,1H3/b20-13-,21-14-,22-13-,23-14-,24-15-,25-17-,26-15-,28-17-
InChIKeyZEBSEZNYMFONEM-PZJDANOYSA-N
XLogP5.79
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.52
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl 2-[3-[10,20-dibromo-15-[3-(2-methoxy-2-oxoethyl)phenyl]-21,22-dihydroporphyrin-5-yl]phenyl]acetate
CID 166637612
methyl 2-[3-(2-hydroxyethoxy)phenyl]acetate
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formamide;methyl 2-(3-phenylphenyl)acetate
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CID 58539714
CID 58539714
methyl 2-(3-thiophen-3-ylphenyl)acetate
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methyl 2-[3-(6-ethylisoquinolin-3-yl)phenyl]acetate
CID 126629873
methyl 3-phenyl-21,24-dihydroporphyrin-2-carboxylate
CID 141483359
2-[3-(2-methoxy-2-oxoethyl)phenyl]ethanethioic S-acid
CID 87853811
methyl 2-[3-(methoxymethyl)phenyl]acetate
CID 131730198
methyl 2-[3-(methylsulfinylmethyl)phenyl]acetate
CID 144641102
21,23-dihydroporphyrin;trihydrochloride
CID 172691359

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(22,23-dihydroporphyrin-2-yl)phenyl]acetate?
The IUPAC name of methyl 2-[3-(22,23-dihydroporphyrin-2-yl)phenyl]acetate (CID 172818761) is methyl 2-[3-(22,23-dihydroporphyrin-2-yl)phenyl]acetate.
What is the SMILES notation for methyl 2-[3-(22,23-dihydroporphyrin-2-yl)phenyl]acetate?
The canonical SMILES for methyl 2-[3-(22,23-dihydroporphyrin-2-yl)phenyl]acetate is COC(=O)Cc1cccc(C2=Cc3cc4ccc(cc5ccc(cc6nc(cc2n3)C=C6)[nH]5)[nH]4)c1.
What is the InChIKey of methyl 2-[3-(22,23-dihydroporphyrin-2-yl)phenyl]acetate?
The InChIKey is ZEBSEZNYMFONEM-PZJDANOYSA-N. The full InChI is InChI=1S/C29H22N4O2/c1-35-29(34)12-18-3-2-4-19(11-18)27-16-26-15-24-8-7-22(31-24)13-20-5-6-21(30-20)14-23-9-10-25(32-23)17-28(27)33-26/h2-11,13-17,30-31H,12H2,1H3/b20-13-,21-14-,22-13-,23-14-,24-15-,25-17-,26-15-,28-17-.
What are the key properties of methyl 2-[3-(22,23-dihydroporphyrin-2-yl)phenyl]acetate?
methyl 2-[3-(22,23-dihydroporphyrin-2-yl)phenyl]acetate has a molecular weight of 458.52 g/mol, XLogP of 5.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(22,23-dihydroporphyrin-2-yl)phenyl]acetate is sourced from PubChem (CID 172818761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).