ethyl 2-[4-(7,12,17-triiodo-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]acetate

C30H20I3N3O3S — CID 173498961

IUPACethyl 2-[4-(7,12,17-triiodo-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]acetate
SMILESCCOC(=O)COc1ccc(-c2c3nc(c(I)c4ccc([nH]4)c(I)c4nc(c(I)c5ccc2s5)C=C4)C=C3)cc1
InChIInChI=1S/C30H20I3N3O3S/c1-2-38-26(37)15-39-17-5-3-16(4-6-17)27-18-7-8-19(34-18)28(31)20-9-10-21(35-20)29(32)22-11-12-23(36-22)30(33)25-14-13-24(27)40-25/h3-14,35H,2,15H2,1H3/b27-18-,27-24-,28-19+,28-20+,29-21+,29-22+,30-23+,30-25+
InChIKeySHMAKDOPKLEVPX-FEPVXPEBSA-N
MW883.29 g/mol
LogP8.81
Rot. Bonds5

About ethyl 2-[4-(7,12,17-triiodo-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]acetate

ethyl 2-[4-(7,12,17-triiodo-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]acetate (PubChem CID 173498961) has the molecular formula C30H20I3N3O3S and a molecular weight of 883.29 g/mol. Its IUPAC name is ethyl 2-[4-(7,12,17-triiodo-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(7,12,17-triiodo-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]acetate
PubChem CID173498961
Molecular FormulaC30H20I3N3O3S
Molecular Weight883.29 g/mol
Exact Mass882.84
IUPAC Nameethyl 2-[4-(7,12,17-triiodo-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]acetate
SMILESCCOC(=O)COc1ccc(-c2c3nc(c(I)c4ccc([nH]4)c(I)c4nc(c(I)c5ccc2s5)C=C4)C=C3)cc1
InChIInChI=1S/C30H20I3N3O3S/c1-2-38-26(37)15-39-17-5-3-16(4-6-17)27-18-7-8-19(34-18)28(31)20-9-10-21(35-20)29(32)22-11-12-23(36-22)30(33)25-14-13-24(27)40-25/h3-14,35H,2,15H2,1H3/b27-18-,27-24-,28-19+,28-20+,29-21+,29-22+,30-23+,30-25+
InChIKeySHMAKDOPKLEVPX-FEPVXPEBSA-N
XLogP8.81
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.29
LogP ≤ 58.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze ethyl 2-[4-(7,12,17-triiodo-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]acetate with MolForge

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Related Compounds

ethyl 2-[17-(2-ethoxy-2-oxoethyl)-7,12-bis(4-methylphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]acetate
CID 16754029
6,11,16-tris(4-methylphenyl)-20,22-dithia-21,23-diazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15(21),16,18-decaene
CID 46846032
4-[17-(4-carboxyphenyl)-7,12-bis(4-dodecoxyphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]benzoic acid
CID 71566806
ethyl 4-[15-(4-ethoxycarbonylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 136859874
ethyl 4-[4-(10,15,20-trinaphthalen-1-yl-21,23-dihydroporphyrin-5-yl)phenoxy]butanoate
CID 137254251
ethyl 4-[10,15,20-tris(4-aminophenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 136801785
2-(4-ethynylphenyl)-7,12,17-tris[4-[2-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene
CID 25136744
diethyl 6-[10,15,20-tris[1,3-bis(ethoxycarbonyl)azulen-6-yl]-21,23-dihydroporphyrin-5-yl]azulene-1,3-dicarboxylate
CID 102371888
ethyl 4-[4-[15-[4-(4-ethoxy-4-oxobutoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]butanoate
CID 135451095
5,15-bis(3,5-dioctoxyphenyl)-10,20-diiodo-21,22-dihydroporphyrin
CID 11083733
2-[4-[7,12-bis[2-[3-(methoxymethoxymethoxymethoxymethoxymethoxymethoxy)phenyl]ethynyl]-17-[2-[3-(methoxymethoxy)phenyl]ethynyl]-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetic acid
CID 173498963
CID 136756050
CID 136756050

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(7,12,17-triiodo-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]acetate?
The IUPAC name of ethyl 2-[4-(7,12,17-triiodo-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]acetate (CID 173498961) is ethyl 2-[4-(7,12,17-triiodo-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-(7,12,17-triiodo-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-(7,12,17-triiodo-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]acetate is CCOC(=O)COc1ccc(-c2c3nc(c(I)c4ccc([nH]4)c(I)c4nc(c(I)c5ccc2s5)C=C4)C=C3)cc1.
What is the InChIKey of ethyl 2-[4-(7,12,17-triiodo-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]acetate?
The InChIKey is SHMAKDOPKLEVPX-FEPVXPEBSA-N. The full InChI is InChI=1S/C30H20I3N3O3S/c1-2-38-26(37)15-39-17-5-3-16(4-6-17)27-18-7-8-19(34-18)28(31)20-9-10-21(35-20)29(32)22-11-12-23(36-22)30(33)25-14-13-24(27)40-25/h3-14,35H,2,15H2,1H3/b27-18-,27-24-,28-19+,28-20+,29-21+,29-22+,30-23+,30-25+.
What are the key properties of ethyl 2-[4-(7,12,17-triiodo-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]acetate?
ethyl 2-[4-(7,12,17-triiodo-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]acetate has a molecular weight of 883.29 g/mol, XLogP of 8.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(7,12,17-triiodo-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]acetate is sourced from PubChem (CID 173498961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).