2-[5-[15-[3-(carboxymethoxy)-4-methoxyphenyl]-2,3,22,24-tetrahydroporphyrin-5-yl]-2-methoxyphenoxy]acetic acid

C38H32N4O8 — CID 146816058

IUPAC2-[5-[15-[3-(carboxymethoxy)-4-methoxyphenyl]-2,3,22,24-tetrahydroporphyrin-5-yl]-2-methoxyphenoxy]acetic acid
SMILESCOc1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4ccc(OC)c(OCC(=O)O)c4)c4nc(cc5ccc2[nH]5)CC4)C=C3)cc1OCC(=O)O
InChIInChI=1S/C38H32N4O8/c1-47-31-13-3-21(15-33(31)49-19-35(43)44)37-27-9-5-23(39-27)17-25-7-11-29(41-25)38(22-4-14-32(48-2)34(16-22)50-20-36(45)46)30-12-8-26(42-30)18-24-6-10-28(37)40-24/h3-7,9-11,13-18,40-41H,8,12,19-20H2,1-2H3,(H,43,44)(H,45,46)/b23-17-,24-18-,25-17-,26-18-,37-27-,37-28-,38-29-,38-30-
InChIKeySBCLXOHKDICKPJ-QSIYWASQSA-N
MW672.69 g/mol
LogP6.55
Rot. Bonds10

About 2-[5-[15-[3-(carboxymethoxy)-4-methoxyphenyl]-2,3,22,24-tetrahydroporphyrin-5-yl]-2-methoxyphenoxy]acetic acid

2-[5-[15-[3-(carboxymethoxy)-4-methoxyphenyl]-2,3,22,24-tetrahydroporphyrin-5-yl]-2-methoxyphenoxy]acetic acid (PubChem CID 146816058) has the molecular formula C38H32N4O8 and a molecular weight of 672.69 g/mol. Its IUPAC name is 2-[5-[15-[3-(carboxymethoxy)-4-methoxyphenyl]-2,3,22,24-tetrahydroporphyrin-5-yl]-2-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-[15-[3-(carboxymethoxy)-4-methoxyphenyl]-2,3,22,24-tetrahydroporphyrin-5-yl]-2-methoxyphenoxy]acetic acid
PubChem CID146816058
Molecular FormulaC38H32N4O8
Molecular Weight672.69 g/mol
Exact Mass672.22
IUPAC Name2-[5-[15-[3-(carboxymethoxy)-4-methoxyphenyl]-2,3,22,24-tetrahydroporphyrin-5-yl]-2-methoxyphenoxy]acetic acid
SMILESCOc1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4ccc(OC)c(OCC(=O)O)c4)c4nc(cc5ccc2[nH]5)CC4)C=C3)cc1OCC(=O)O
InChIInChI=1S/C38H32N4O8/c1-47-31-13-3-21(15-33(31)49-19-35(43)44)37-27-9-5-23(39-27)17-25-7-11-29(41-25)38(22-4-14-32(48-2)34(16-22)50-20-36(45)46)30-12-8-26(42-30)18-24-6-10-28(37)40-24/h3-7,9-11,13-18,40-41H,8,12,19-20H2,1-2H3,(H,43,44)(H,45,46)/b23-17-,24-18-,25-17-,26-18-,37-27-,37-28-,38-29-,38-30-
InChIKeySBCLXOHKDICKPJ-QSIYWASQSA-N
XLogP6.55
TPSA168.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.69
LogP ≤ 56.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[15-[3-(carboxymethoxy)-4-methoxyphenyl]-2,3,22,24-tetrahydroporphyrin-5-yl]-2-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[5-[15-[3-(carboxymethoxy)-4-methoxyphenyl]-2,3,22,24-tetrahydroporphyrin-5-yl]-2-methoxyphenoxy]acetic acid (CID 146816058) is 2-[5-[15-[3-(carboxymethoxy)-4-methoxyphenyl]-2,3,22,24-tetrahydroporphyrin-5-yl]-2-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[5-[15-[3-(carboxymethoxy)-4-methoxyphenyl]-2,3,22,24-tetrahydroporphyrin-5-yl]-2-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[5-[15-[3-(carboxymethoxy)-4-methoxyphenyl]-2,3,22,24-tetrahydroporphyrin-5-yl]-2-methoxyphenoxy]acetic acid is COc1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4ccc(OC)c(OCC(=O)O)c4)c4nc(cc5ccc2[nH]5)CC4)C=C3)cc1OCC(=O)O.
What is the InChIKey of 2-[5-[15-[3-(carboxymethoxy)-4-methoxyphenyl]-2,3,22,24-tetrahydroporphyrin-5-yl]-2-methoxyphenoxy]acetic acid?
The InChIKey is SBCLXOHKDICKPJ-QSIYWASQSA-N. The full InChI is InChI=1S/C38H32N4O8/c1-47-31-13-3-21(15-33(31)49-19-35(43)44)37-27-9-5-23(39-27)17-25-7-11-29(41-25)38(22-4-14-32(48-2)34(16-22)50-20-36(45)46)30-12-8-26(42-30)18-24-6-10-28(37)40-24/h3-7,9-11,13-18,40-41H,8,12,19-20H2,1-2H3,(H,43,44)(H,45,46)/b23-17-,24-18-,25-17-,26-18-,37-27-,37-28-,38-29-,38-30-.
What are the key properties of 2-[5-[15-[3-(carboxymethoxy)-4-methoxyphenyl]-2,3,22,24-tetrahydroporphyrin-5-yl]-2-methoxyphenoxy]acetic acid?
2-[5-[15-[3-(carboxymethoxy)-4-methoxyphenyl]-2,3,22,24-tetrahydroporphyrin-5-yl]-2-methoxyphenoxy]acetic acid has a molecular weight of 672.69 g/mol, XLogP of 6.55, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[15-[3-(carboxymethoxy)-4-methoxyphenyl]-2,3,22,24-tetrahydroporphyrin-5-yl]-2-methoxyphenoxy]acetic acid is sourced from PubChem (CID 146816058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).