ethyl 3-[10,20-bis(2-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoate

C43H34N4O4 — CID 137274662

IUPACethyl 3-[10,20-bis(2-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2c3nc(c(-c4ccccc4OC)c4ccc(cc5nc(c(-c6ccccc6OC)c6ccc2[nH]6)C=C5)[nH]4)C=C3)c1
InChIInChI=1S/C43H34N4O4/c1-4-51-43(48)27-11-9-10-26(24-27)40-32-20-22-36(46-32)41(30-12-5-7-14-38(30)49-2)34-18-16-28(44-34)25-29-17-19-35(45-29)42(37-23-21-33(40)47-37)31-13-6-8-15-39(31)50-3/h5-25,44,47H,4H2,1-3H3/b28-25-,29-25-,40-32-,40-33-,41-34-,41-36-,42-35-,42-37-
InChIKeyYSXJFTPVHDSHAF-TUXWQCJPSA-N
MW670.77 g/mol
LogP9.85
Rot. Bonds7

About ethyl 3-[10,20-bis(2-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoate

ethyl 3-[10,20-bis(2-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoate (PubChem CID 137274662) has the molecular formula C43H34N4O4 and a molecular weight of 670.77 g/mol. Its IUPAC name is ethyl 3-[10,20-bis(2-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[10,20-bis(2-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
PubChem CID137274662
Molecular FormulaC43H34N4O4
Molecular Weight670.77 g/mol
Exact Mass670.26
IUPAC Nameethyl 3-[10,20-bis(2-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2c3nc(c(-c4ccccc4OC)c4ccc(cc5nc(c(-c6ccccc6OC)c6ccc2[nH]6)C=C5)[nH]4)C=C3)c1
InChIInChI=1S/C43H34N4O4/c1-4-51-43(48)27-11-9-10-26(24-27)40-32-20-22-36(46-32)41(30-12-5-7-14-38(30)49-2)34-18-16-28(44-34)25-29-17-19-35(45-29)42(37-23-21-33(40)47-37)31-13-6-8-15-39(31)50-3/h5-25,44,47H,4H2,1-3H3/b28-25-,29-25-,40-32-,40-33-,41-34-,41-36-,42-35-,42-37-
InChIKeyYSXJFTPVHDSHAF-TUXWQCJPSA-N
XLogP9.85
TPSA102.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.77
LogP ≤ 59.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[10,20-bis(2-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoate with MolForge

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Related Compounds

ethyl 2-[15-(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 136868307
ethyl N-[(10,20-diphenyl-21,23-dihydroporphyrin-5-yl)imino]carbamate
CID 136901198
5-(2-methoxyphenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 136740277
5,10,15-tris(2-dodecoxyphenyl)-21,23-dihydroporphyrin
CID 136682901
ethyl 2-[15-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-21,23-dihydroporphyrin-5-yl]benzoate
CID 136727719
3-[15-[4-(N-phenylanilino)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 136677887
2-[10-(2-aminophenyl)-15-phenyl-21,23-dihydroporphyrin-5-yl]aniline
CID 141332730
iron;5,10,15,20-tetrakis(2-methoxyphenyl)-21,23-dihydroporphyrin
CID 175061750
5,15-bis(3,4-dimethoxyphenyl)-21,23-dihydroporphyrin
CID 136798646
3-[10,15-bis(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
CID 141240243
10-[4-(7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(15),2,4,6,8(17),9,11,13-octaen-2-yl)phenyl]-5,15-diphenyl-21,23-dihydroporphyrin
CID 101442381
5,15-bis(3-methoxyphenyl)-21,22-dihydroporphyrin
CID 11642161

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[10,20-bis(2-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoate?
The IUPAC name of ethyl 3-[10,20-bis(2-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoate (CID 137274662) is ethyl 3-[10,20-bis(2-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoate.
What is the SMILES notation for ethyl 3-[10,20-bis(2-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoate?
The canonical SMILES for ethyl 3-[10,20-bis(2-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoate is CCOC(=O)c1cccc(-c2c3nc(c(-c4ccccc4OC)c4ccc(cc5nc(c(-c6ccccc6OC)c6ccc2[nH]6)C=C5)[nH]4)C=C3)c1.
What is the InChIKey of ethyl 3-[10,20-bis(2-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoate?
The InChIKey is YSXJFTPVHDSHAF-TUXWQCJPSA-N. The full InChI is InChI=1S/C43H34N4O4/c1-4-51-43(48)27-11-9-10-26(24-27)40-32-20-22-36(46-32)41(30-12-5-7-14-38(30)49-2)34-18-16-28(44-34)25-29-17-19-35(45-29)42(37-23-21-33(40)47-37)31-13-6-8-15-39(31)50-3/h5-25,44,47H,4H2,1-3H3/b28-25-,29-25-,40-32-,40-33-,41-34-,41-36-,42-35-,42-37-.
What are the key properties of ethyl 3-[10,20-bis(2-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoate?
ethyl 3-[10,20-bis(2-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoate has a molecular weight of 670.77 g/mol, XLogP of 9.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[10,20-bis(2-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoate is sourced from PubChem (CID 137274662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).