2-[3-[15-[3-(carboxymethoxy)phenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]phenoxy]acetic acid

C36H30N4O6 — CID 155515696

IUPAC2-[3-[15-[3-(carboxymethoxy)phenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(-c2c3nc(cc4ccc([nH]4)c(-c4cccc(OCC(=O)O)c4)c4nc(cc5ccc2[nH]5)CC4)CC3)c1
InChIInChI=1S/C36H30N4O6/c41-33(42)19-45-27-5-1-3-21(15-27)35-29-11-7-23(37-29)17-25-9-13-31(39-25)36(22-4-2-6-28(16-22)46-20-34(43)44)32-14-10-26(40-32)18-24-8-12-30(35)38-24/h1-7,10-11,14-18,37,40H,8-9,12-13,19-20H2,(H,41,42)(H,43,44)/b23-17-,24-18-,25-17-,26-18-,35-29-,35-30-,36-31-,36-32-
InChIKeyBWOBSVQQYPGBAT-JPKOYWFQSA-N
MW614.66 g/mol
LogP6.15
Rot. Bonds8

About 2-[3-[15-[3-(carboxymethoxy)phenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]phenoxy]acetic acid

2-[3-[15-[3-(carboxymethoxy)phenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]phenoxy]acetic acid (PubChem CID 155515696) has the molecular formula C36H30N4O6 and a molecular weight of 614.66 g/mol. Its IUPAC name is 2-[3-[15-[3-(carboxymethoxy)phenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[15-[3-(carboxymethoxy)phenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]phenoxy]acetic acid
PubChem CID155515696
Molecular FormulaC36H30N4O6
Molecular Weight614.66 g/mol
Exact Mass614.22
IUPAC Name2-[3-[15-[3-(carboxymethoxy)phenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(-c2c3nc(cc4ccc([nH]4)c(-c4cccc(OCC(=O)O)c4)c4nc(cc5ccc2[nH]5)CC4)CC3)c1
InChIInChI=1S/C36H30N4O6/c41-33(42)19-45-27-5-1-3-21(15-27)35-29-11-7-23(37-29)17-25-9-13-31(39-25)36(22-4-2-6-28(16-22)46-20-34(43)44)32-14-10-26(40-32)18-24-8-12-30(35)38-24/h1-7,10-11,14-18,37,40H,8-9,12-13,19-20H2,(H,41,42)(H,43,44)/b23-17-,24-18-,25-17-,26-18-,35-29-,35-30-,36-31-,36-32-
InChIKeyBWOBSVQQYPGBAT-JPKOYWFQSA-N
XLogP6.15
TPSA150.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.66
LogP ≤ 56.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[15-[3-(carboxymethoxy)phenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[15-[3-(carboxymethoxy)phenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]phenoxy]acetic acid (CID 155515696) is 2-[3-[15-[3-(carboxymethoxy)phenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[15-[3-(carboxymethoxy)phenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[15-[3-(carboxymethoxy)phenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]phenoxy]acetic acid is O=C(O)COc1cccc(-c2c3nc(cc4ccc([nH]4)c(-c4cccc(OCC(=O)O)c4)c4nc(cc5ccc2[nH]5)CC4)CC3)c1.
What is the InChIKey of 2-[3-[15-[3-(carboxymethoxy)phenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]phenoxy]acetic acid?
The InChIKey is BWOBSVQQYPGBAT-JPKOYWFQSA-N. The full InChI is InChI=1S/C36H30N4O6/c41-33(42)19-45-27-5-1-3-21(15-27)35-29-11-7-23(37-29)17-25-9-13-31(39-25)36(22-4-2-6-28(16-22)46-20-34(43)44)32-14-10-26(40-32)18-24-8-12-30(35)38-24/h1-7,10-11,14-18,37,40H,8-9,12-13,19-20H2,(H,41,42)(H,43,44)/b23-17-,24-18-,25-17-,26-18-,35-29-,35-30-,36-31-,36-32-.
What are the key properties of 2-[3-[15-[3-(carboxymethoxy)phenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]phenoxy]acetic acid?
2-[3-[15-[3-(carboxymethoxy)phenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]phenoxy]acetic acid has a molecular weight of 614.66 g/mol, XLogP of 6.15, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[15-[3-(carboxymethoxy)phenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]phenoxy]acetic acid is sourced from PubChem (CID 155515696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).