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

C36H28N4O6 — CID 155551672

IUPAC2-[3-[15-[3-(carboxymethoxy)phenyl]-2,3,22,24-tetrahydroporphyrin-5-yl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(-c2c3nc(cc4ccc([nH]4)c(-c4cccc(OCC(=O)O)c4)c4nc(cc5ccc2[nH]5)CC4)C=C3)c1
InChIInChI=1S/C36H28N4O6/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/h1-9,11-13,15-18,38-39H,10,14,19-20H2,(H,41,42)(H,43,44)/b23-17-,24-18-,25-17-,26-18-,35-29-,35-30-,36-31-,36-32-
InChIKeyKUNAVDQISNIKKR-JPKOYWFQSA-N
MW612.64 g/mol
LogP6.53
Rot. Bonds8

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

2-[3-[15-[3-(carboxymethoxy)phenyl]-2,3,22,24-tetrahydroporphyrin-5-yl]phenoxy]acetic acid (PubChem CID 155551672) has the molecular formula C36H28N4O6 and a molecular weight of 612.64 g/mol. Its IUPAC name is 2-[3-[15-[3-(carboxymethoxy)phenyl]-2,3,22,24-tetrahydroporphyrin-5-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[15-[3-(carboxymethoxy)phenyl]-2,3,22,24-tetrahydroporphyrin-5-yl]phenoxy]acetic acid
PubChem CID155551672
Molecular FormulaC36H28N4O6
Molecular Weight612.64 g/mol
Exact Mass612.20
IUPAC Name2-[3-[15-[3-(carboxymethoxy)phenyl]-2,3,22,24-tetrahydroporphyrin-5-yl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(-c2c3nc(cc4ccc([nH]4)c(-c4cccc(OCC(=O)O)c4)c4nc(cc5ccc2[nH]5)CC4)C=C3)c1
InChIInChI=1S/C36H28N4O6/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/h1-9,11-13,15-18,38-39H,10,14,19-20H2,(H,41,42)(H,43,44)/b23-17-,24-18-,25-17-,26-18-,35-29-,35-30-,36-31-,36-32-
InChIKeyKUNAVDQISNIKKR-JPKOYWFQSA-N
XLogP6.53
TPSA150.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.64
LogP ≤ 56.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

5,15-bis(3-methoxyphenyl)-21,22-dihydroporphyrin
CID 11642161
2-[3-[10,15-bis[3-(carboxymethoxy)phenyl]-20-[3-[(E)-3-(123I)iodoprop-2-enoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]acetic acid
CID 135928548
3-[3-[13-amino-12-[3-(3-hydroxypropoxy)phenyl]-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1(21),2,4,6,8(22),9,11,13,15,17,19-undecaen-2-yl]phenoxy]propan-1-ol;ethane
CID 142884867
5-(3,5-ditert-butylphenyl)-15-[3-[5-[3-[15-(3,5-ditert-butylphenyl)-10-[20-(3,5-ditert-butylphenyl)-15-phenyl-21,23-dihydroporphyrin-5-yl]-20-phenyl-21,23-dihydroporphyrin-5-yl]phenoxy]pentoxy]phenyl]-20-[20-(3,5-ditert-butylphenyl)-15-phenyl-21,23-dihydroporphyrin-5-yl]-10-phenyl-21,23-dihydroporphyrin
CID 101228765
3-[10,15-bis(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
CID 141240243
5-[2-[10,20-bis(3-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 71747612
copper;10,20-diphenyl-21,22-dihydroporphyrin
CID 175704794
5-(4-dodecoxyphenyl)-15-phenyl-21,23-dihydroporphyrin
CID 141095014
4-[10-[3-[10,20-bis[4-carboxy-2,6-bis(10-carboxydecyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]-15-[4-carboxy-2,6-bis(10-carboxydecyl)phenyl]-21,23-dihydroporphyrin-5-yl]-3,5-bis(10-carboxydecyl)benzoic acid
CID 101163645
(2S,3R)-5,15-diphenyl-2,3,22,24-tetrahydroporphyrin-2,3-diol
CID 102292008
5,15-bis(3,5-dipentoxyphenyl)-21,23-dihydroporphyrin
CID 136760152
2-[3-(1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]acetic acid
CID 19821938

Frequently Asked Questions

What is the IUPAC name of 2-[3-[15-[3-(carboxymethoxy)phenyl]-2,3,22,24-tetrahydroporphyrin-5-yl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[15-[3-(carboxymethoxy)phenyl]-2,3,22,24-tetrahydroporphyrin-5-yl]phenoxy]acetic acid (CID 155551672) is 2-[3-[15-[3-(carboxymethoxy)phenyl]-2,3,22,24-tetrahydroporphyrin-5-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[15-[3-(carboxymethoxy)phenyl]-2,3,22,24-tetrahydroporphyrin-5-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[15-[3-(carboxymethoxy)phenyl]-2,3,22,24-tetrahydroporphyrin-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)C=C3)c1.
What is the InChIKey of 2-[3-[15-[3-(carboxymethoxy)phenyl]-2,3,22,24-tetrahydroporphyrin-5-yl]phenoxy]acetic acid?
The InChIKey is KUNAVDQISNIKKR-JPKOYWFQSA-N. The full InChI is InChI=1S/C36H28N4O6/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/h1-9,11-13,15-18,38-39H,10,14,19-20H2,(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]-2,3,22,24-tetrahydroporphyrin-5-yl]phenoxy]acetic acid?
2-[3-[15-[3-(carboxymethoxy)phenyl]-2,3,22,24-tetrahydroporphyrin-5-yl]phenoxy]acetic acid has a molecular weight of 612.64 g/mol, XLogP of 6.53, 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]-2,3,22,24-tetrahydroporphyrin-5-yl]phenoxy]acetic acid is sourced from PubChem (CID 155551672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).